Mrv1572004191601152D          

  7  6  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    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
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004243

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCSCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2

> <INCHI_KEY>
QKSKPIVNLNLAAV-UHFFFAOYSA-N

> <FORMULA>
C4H8Cl2S

> <MOLECULAR_WEIGHT>
159.07

> <EXACT_MASS>
157.9723768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.728105680101045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-2-[(2-chloroethyl)sulfanyl]ethane

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.033188341

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
37.984700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mustard gas

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethane, 1,1'-thiobis[2-chloro-

> <CAS>
505-60-2

> <SYNONYMS>
MUSTARD FLOUR; Mustard gas; Mustard gas (see Sulfur mustard); Sulfur mustard

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