Mrv2104 05262317282D
6 6 0 0 0 0 999 V2000
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 2 0 0 0 0
5 1 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338331
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1CC=CS1
> <INCHI_IDENTIFIER>
InChI=1/C5H8S/c1-5-3-2-4-6-5/h2,4-5H,3H2,1H3
> <INCHI_KEY>
MFAXBTKOLOJEHX-UHFFFAOYNA-N
> <FORMULA>
C5H8S
> <MOLECULAR_WEIGHT>
100.18
> <EXACT_MASS>
100.034671432
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
11.195419477327444
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methyl-2,3-dihydrothiophene
> <JCHEM_LOGP>
1.4623362533333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
31.284
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2,3-dihydrothiophene
> <JCHEM_VEBER_RULE>
1
$$$$