Mrv0541 05061304502D
18 18 0 0 0 0 999 V2000
-1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
11 5 1 0 0 0 0
13 9 2 0 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
15 11 1 0 0 0 0
16 14 2 0 0 0 0
16 15 1 0 0 0 0
17 4 1 0 0 0 0
17 16 1 0 0 0 0
18 12 1 0 0 0 0
18 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029614
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCOP(=O)(SCC)SCC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H21O2PS2/c1-3-5-11-15-16(14,17-4-2)18-12-13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3
> <INCHI_KEY>
WRIYPTGFYKBSFU-UHFFFAOYSA-N
> <FORMULA>
C13H21O2PS2
> <MOLECULAR_WEIGHT>
304.408
> <EXACT_MASS>
304.072057808
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
33.38854184774003
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
butyl (benzylsulfanyl)(ethylsulfanyl)phosphinate
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
4.508846597333333
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.403469312671236
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
84.3314
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.55e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butyl benzylsulfanyl(ethylsulfanyl)phosphinate
> <JCHEM_VEBER_RULE>
1
$$$$