2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate

C12H16Cl5OS- — CID 140696437

IUPAC2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate
SMILES[O-]C1C(Cl)CC(Cl)CC1SC1CC(Cl)CC(Cl)C1Cl
InChIInChI=1S/C12H16Cl5OS/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h5-12H,1-4H2/q-1
InChIKeyZZBZLFZFAKHWRY-UHFFFAOYSA-N
MW385.59 g/mol
LogP3.81
Rot. Bonds2

About 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate

2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate (PubChem CID 140696437) has the molecular formula C12H16Cl5OS- and a molecular weight of 385.59 g/mol. Its IUPAC name is 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate.

Molecular Properties

Compound Name2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate
PubChem CID140696437
Molecular FormulaC12H16Cl5OS-
Molecular Weight385.59 g/mol
Exact Mass382.94
IUPAC Name2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate
SMILES[O-]C1C(Cl)CC(Cl)CC1SC1CC(Cl)CC(Cl)C1Cl
InChIInChI=1S/C12H16Cl5OS/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h5-12H,1-4H2/q-1
InChIKeyZZBZLFZFAKHWRY-UHFFFAOYSA-N
XLogP3.81
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate?
The IUPAC name of 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate (CID 140696437) is 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate.
What is the SMILES notation for 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate?
The canonical SMILES for 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate is [O-]C1C(Cl)CC(Cl)CC1SC1CC(Cl)CC(Cl)C1Cl.
What is the InChIKey of 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate?
The InChIKey is ZZBZLFZFAKHWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl5OS/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h5-12H,1-4H2/q-1.
What are the key properties of 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate?
2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate has a molecular weight of 385.59 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(2,3,5-trichlorocyclohexyl)sulfanylcyclohexan-1-olate is sourced from PubChem (CID 140696437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).