Mrv0541 05061309362D          

 11 11  0  0  0  0            999 V2000
   -3.5175    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.0468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007345

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCSSC1=C(C)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3

> <INCHI_KEY>
YFPPCUTVJGGSQC-UHFFFAOYSA-N

> <FORMULA>
C8H12OS2

> <MOLECULAR_WEIGHT>
188.31

> <EXACT_MASS>
188.032956386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.276040439743863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-(propyldisulfanyl)furan

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.155313266666666

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8964341706238286

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
51.711600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(propyldisulfanyl)furan

> <JCHEM_VEBER_RULE>
1

> <NAME>
PROPYL 2-METHYL-3-FURYL DISULFIDE

> <CAS>
61197-09-9

> <SYNONYMS>
2-Methyl-3-(propyldithio)furan

$$$$