Mrv0541 02241212372D
7 6 0 0 0 0 999 V2000
-0.8989 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1844 3.2116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 2.7991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
3 7 2 0 0 0 0
M END
> <DATABASE_ID>
NP0046204
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CSS(=O)\C=C\C
> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+
> <INCHI_KEY>
LXYFYPXBSIMFKX-ONEGZZNKSA-N
> <FORMULA>
C4H8OS2
> <MOLECULAR_WEIGHT>
136.236
> <EXACT_MASS>
136.001656258
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
13.796401533074288
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane
> <ALOGPS_LOGP>
0.66
> <JCHEM_LOGP>
1.6616000000000002
> <ALOGPS_LOGS>
-0.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-5.556943318738613
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
35.9281
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.94e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane
> <JCHEM_VEBER_RULE>
1
$$$$