1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane

C8H12Cl6OS — CID 155104017

IUPAC1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane
SMILESCS(C)=O.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C6H6Cl6.C2H6OS/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-4(2)3/h1-6H;1-2H3
InChIKeyQLGKDCVRRSZKGZ-UHFFFAOYSA-N
MW368.97 g/mol
LogP3.64
Rot. Bonds

About 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane

1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane (PubChem CID 155104017) has the molecular formula C8H12Cl6OS and a molecular weight of 368.97 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane.

Molecular Properties

Compound Name1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane
PubChem CID155104017
Molecular FormulaC8H12Cl6OS
Molecular Weight368.97 g/mol
Exact Mass365.87
IUPAC Name1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane
SMILESCS(C)=O.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C6H6Cl6.C2H6OS/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-4(2)3/h1-6H;1-2H3
InChIKeyQLGKDCVRRSZKGZ-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.97
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane?
The IUPAC name of 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane (CID 155104017) is 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane.
What is the SMILES notation for 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane?
The canonical SMILES for 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane is CS(C)=O.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.
What is the InChIKey of 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane?
The InChIKey is QLGKDCVRRSZKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl6.C2H6OS/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-4(2)3/h1-6H;1-2H3.
What are the key properties of 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane?
1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane has a molecular weight of 368.97 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane is sourced from PubChem (CID 155104017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).