Mrv1652305271900292D
10 9 0 0 0 0 999 V2000
9.7991 -9.0820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.5136 -8.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2280 -8.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9425 -8.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6570 -8.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3714 -8.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0859 -8.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8004 -8.6695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.5149 -8.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8004 -9.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 2 2 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012609
> <DATABASE_NAME>
foodb
> <SMILES>
CS(=O)CCCCN=C=S
> <INCHI_IDENTIFIER>
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
> <INCHI_KEY>
SUVMJBTUFCVSAD-UHFFFAOYSA-N
> <FORMULA>
C6H11NOS2
> <MOLECULAR_WEIGHT>
177.288
> <EXACT_MASS>
177.028205359
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
19.108731790879084
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-isothiocyanato-4-methanesulfinylbutane
> <ALOGPS_LOGP>
1.24
> <JCHEM_LOGP>
0.21977109100000025
> <ALOGPS_LOGS>
-1.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6321878230660762
> <JCHEM_POLAR_SURFACE_AREA>
29.43
> <JCHEM_REFRACTIVITY>
49.567699999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sulforaphane
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB012609
> <GENERIC_NAME>
(R)-Sulforaphane
$$$$