Mrv0541 02241220432D          

  6  5  0  0  0  0            999 V2000
    0.8251    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026458

> <DATABASE_NAME>
chemdb

> <SMILES>
CCSC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
NZUQQADVSXWVNW-UHFFFAOYSA-N

> <FORMULA>
C5H12S

> <MOLECULAR_WEIGHT>
104.214

> <EXACT_MASS>
104.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.091576947901851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethylsulfanyl)propane

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.042436542666667

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.9553

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl isopropyl sulfide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethyl isopropyl sulfide

> <CAS>
5145-99-3

$$$$