Mrv0541 05061310162D          

 13 13  0  0  0  0            999 V2000
    2.2855    4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031565

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1=CCSSSC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16S3/c1-9(2)4-3-5-10-6-7-11-13-12-8-10/h4,6H,3,5,7-8H2,1-2H3

> <INCHI_KEY>
SKNZXXPBLPEMIO-UHFFFAOYSA-N

> <FORMULA>
C10H16S3

> <MOLECULAR_WEIGHT>
232.429

> <EXACT_MASS>
232.041412582

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.766104699945505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methylpent-3-en-1-yl)-4,7-dihydro-1,2,3-trithiepine

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.151772017

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
69.2816

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-methylpent-3-en-1-yl)-4,7-dihydro-1,2,3-trithiepine

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin

> <CAS>
73188-26-8

$$$$