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Showing metabocard for 1,2-Benzisothiazol-3(2H)-one (HMDB0034413)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:15:18 UTC
Update Date2023-02-21 17:24:13 UTC
HMDB IDHMDB0034413
Secondary Accession Numbers
  • HMDB34413
Metabolite Identification
Common Name1,2-Benzisothiazol-3(2H)-one
Description1,2-Benzisothiazol-3(2H)-one, also known as benzisothiazolone or BIT, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review a significant number of articles have been published on 1,2-Benzisothiazol-3(2H)-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034413 (1,2-Benzisothiazol-3(2H)-one)


  Mrv1652305261923522D          

 10 11  0  0  0  0            999 V2000
   -0.1654   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.2367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for HMDB0034413 (1,2-Benzisothiazol-3(2H)-one)

HMDB0034413
     RDKit          3D
1,2-Benzisothiazol-3(2H)-one
 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3757   -1.8121    0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -0.6197    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    0.4120    0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.7536    0.1210 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.9668    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    1.4130   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    0.5121   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.8167   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.2802   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.3527    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.3950    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.4715   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    0.8218   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -1.5162   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.3481   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0034413 (1,2-Benzisothiazol-3(2H)-one)


  Mrv1652305261923522D          

 10 11  0  0  0  0            999 V2000
   -0.1654   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.2367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034413

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

> <INCHI_KEY>
DMSMPAJRVJJAGA-UHFFFAOYSA-N

> <FORMULA>
C7H5NOS

> <MOLECULAR_WEIGHT>
151.186

> <EXACT_MASS>
151.009184477

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.487749881574661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,2-benzothiazol-3-one

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.3579322493333332

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.480698376925087

> <JCHEM_PKA_STRONGEST_BASIC>
-8.485621978025423

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
39.5085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-benzisothiazol-3(2H)-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034413 (1,2-Benzisothiazol-3(2H)-one)

HMDB0034413
     RDKit          3D
1,2-Benzisothiazol-3(2H)-one
 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3757   -1.8121    0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -0.6197    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    0.4120    0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.7536    0.1210 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.9668    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    1.4130   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    0.5121   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.8167   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.2802   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.3527    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.3950    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.4715   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    0.8218   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -1.5162   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.3481   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0034413 (1,2-Benzisothiazol-3(2H)-one)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.309  -1.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.309   0.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.539   0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.925   0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.925  -1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.539  -2.309   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -1.539   2.309   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0      -0.001   2.001   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.077   0.769   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.925   0.307   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0034413 (1,2-Benzisothiazol-3(2H)-one)

COMPND    HMDB0034413
HETATM    1  O1  UNL     1       2.376  -1.812   0.112  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.867  -0.620   0.099  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.705   0.412   0.161  1.00  0.00           N  
HETATM    4  S1  UNL     1       1.695   1.754   0.121  1.00  0.00           S  
HETATM    5  C2  UNL     1       0.184   0.967   0.024  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.127   1.413  -0.046  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.170   0.512  -0.118  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.802  -0.817  -0.114  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.514  -1.280  -0.047  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.546  -0.353   0.027  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.769   0.395   0.222  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.320   2.471  -0.042  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.202   0.822  -0.173  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.653  -1.516  -0.173  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.354  -2.348  -0.052  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   12
CONECT    7    8    8   13
CONECT    8    9   14
CONECT    9   10   10   15
END
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SMILES for HMDB0034413 (1,2-Benzisothiazol-3(2H)-one)

O=C1NSC2=CC=CC=C12
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INCHI for HMDB0034413 (1,2-Benzisothiazol-3(2H)-one)

InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-Benzisothiazolin-3-oneChEBI
1,2-Benzisothiazoline-3-oneChEBI
2,3-Dihydro-3-oxo-1,2-benzisothiazoleChEBI
BenzisothiazoloneChEBI
BITChEBI
IPXChEBI
ProxelMeSH
BenzisothiazolinoneMeSH
1,2-BenzisothiazolinoneHMDB
2-ThiobenzimideHMDB
benzo[D]Isothiazol-3-oneHMDB
C7H5NOSHMDB
ProxanHMDB
Proxel PLHMDB
1,2-Benzisothiazol-3(2H)-oneChEBI
Chemical FormulaC7H5NOS
Average Molecular Weight151.186
Monoisotopic Molecular Weight151.009184477
IUPAC Name2,3-dihydro-1,2-benzothiazol-3-one
Traditional Name1,2-benzisothiazol-3(2H)-one
CAS Registry Number2634-33-5
SMILES
O=C1NSC2=CC=CC=C12
InChI Identifier
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChI KeyDMSMPAJRVJJAGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,2-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point157 - 158 °CNot Available
Boiling Point204.00 to 205.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility21430 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.953 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.21 g/LALOGPS
logP1.24ALOGPS
logP1.36ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.51 m³·mol⁻¹ChemAxon
Polarizability14.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.09331661259
DarkChem[M-H]-122.83831661259
DeepCCS[M-2H]-159.34830932474
DeepCCS[M+Na]+134.30730932474
AllCCS[M+H]+128.232859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+134.032859911
AllCCS[M-H]-125.032859911
AllCCS[M+Na-2H]-126.132859911
AllCCS[M+HCOO]-127.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Benzisothiazol-3(2H)-oneO=C1NSC2=CC=CC=C122513.5Standard polar33892256
1,2-Benzisothiazol-3(2H)-oneO=C1NSC2=CC=CC=C121463.8Standard non polar33892256
1,2-Benzisothiazol-3(2H)-oneO=C1NSC2=CC=CC=C121621.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Benzisothiazol-3(2H)-one,1TMS,isomer #1C[Si](C)(C)N1SC2=CC=CC=C2C1=O1715.9Semi standard non polar33892256
1,2-Benzisothiazol-3(2H)-one,1TMS,isomer #1C[Si](C)(C)N1SC2=CC=CC=C2C1=O1720.0Standard non polar33892256
1,2-Benzisothiazol-3(2H)-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1SC2=CC=CC=C2C1=O1894.2Semi standard non polar33892256
1,2-Benzisothiazol-3(2H)-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1SC2=CC=CC=C2C1=O1954.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Benzisothiazol-3(2H)-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-0900000000-799fb27212125a5e565f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Benzisothiazol-3(2H)-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Benzisothiazol-3(2H)-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , negative-QTOFsplash10-0udi-0900000000-4ce7bc58ca7985d16a0d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , negative-QTOFsplash10-0udi-0900000000-cf68b69f664cc039fa772017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , negative-QTOFsplash10-0udi-0900000000-1a3ee451e89e5f7a48792017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , negative-QTOFsplash10-0udi-0900000000-1a3ee451e89e5f7a48792017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , negative-QTOFsplash10-0udi-0900000000-b9e429327980f3d1f1242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-231a7394b7b3a351b3382017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-1319a99169a88be004ac2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-9af9f9ca3bfe4807273d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-d023beb163427c7404392017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-419d6cbaec97bf97b59b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-046d83d39d95ff31a8b02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0pc0-0900000000-42be4bee2a0a151fc8812017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-d36604729fc33e0d83262017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-e79f37cf909d15cfc5d52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-3d0cc3e8235666b3b41e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-10dc19174ddfd6940b5d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-c9012f68e08cd52133b52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0pc0-0900000000-49abb2d565c6ffcf0b952017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one LC-ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-d878d4935d1f412024382017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one 10V, Positive-QTOFsplash10-0udi-0900000000-ca356ca551ea2ad3af162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one 20V, Positive-QTOFsplash10-0udi-0900000000-8b0ad35f3c94863ab2982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one 40V, Positive-QTOFsplash10-0ufr-4900000000-0e2210feb01d2a1704f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one 10V, Negative-QTOFsplash10-0udi-0900000000-480fc6d52dc5f2a661a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one 20V, Negative-QTOFsplash10-0udi-2900000000-917ed2b355edc4b5f3022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazol-3(2H)-one 40V, Negative-QTOFsplash10-0a4i-1900000000-212607d708a1880434162016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012808
KNApSAcK IDNot Available
Chemspider ID16567
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzisothiazolinone
METLIN IDNot Available
PubChem Compound17520
PDB IDNot Available
ChEBI ID167099
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1310791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .