Mrv0541 05061306402D
9 8 0 0 0 0 999 V2000
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
9 7 2 0 0 0 0
9 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0047454
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C=C\S(=O)SCC=C
> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4,6H,1,5H2,2H3/b6-4+
> <INCHI_KEY>
MMTFXWIIILIGFN-GQCTYLIASA-N
> <FORMULA>
C6H10OS2
> <MOLECULAR_WEIGHT>
162.273
> <EXACT_MASS>
162.017306322
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
16.7182873374747
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}prop-1-ene
> <ALOGPS_LOGP>
1.61
> <JCHEM_LOGP>
2.3670000000000004
> <ALOGPS_LOGS>
-1.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-5.576628222305661
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
45.063
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.13e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}prop-1-ene
> <JCHEM_VEBER_RULE>
1
$$$$