(1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane

C7H9Cl5 — CID 59887322

IUPAC(1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane
SMILESCC1[C@H](Cl)[C@@H](Cl)C(Cl)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C7H9Cl5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h2-7H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1
InChIKeyYODAFTPDHFMTHD-MBXCVVGISA-N
MW270.41 g/mol
LogP3.67
Rot. Bonds

About (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane

(1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane (PubChem CID 59887322) has the molecular formula C7H9Cl5 and a molecular weight of 270.41 g/mol. Its IUPAC name is (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane
PubChem CID59887322
Molecular FormulaC7H9Cl5
Molecular Weight270.41 g/mol
Exact Mass267.91
IUPAC Name(1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane
SMILESCC1[C@H](Cl)[C@@H](Cl)C(Cl)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C7H9Cl5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h2-7H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1
InChIKeyYODAFTPDHFMTHD-MBXCVVGISA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,4,5-pentachloro-6-methylcyclohexane
CID 23273625
(1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane
CID 101119992
2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol
CID 123270485
1,2,3,4,5,6-hexachlorocyclohexane;iron
CID 87747584
1,2,3,4,5,6-hexachlorocyclohexane;rhenium
CID 88652983
strontium;1,2,3,4,5,6-hexachlorocyclohexane;hydride
CID 173388898
ethene;1,2,3,4,5,6-hexachlorocyclohexane
CID 22457055
sodium;1,2,3,4,5,6-hexachlorocyclohexane;hydride
CID 173006029
1,2,3,4,5,6-hexachlorocyclohexane;methylsulfinylmethane
CID 155104017
(2R,3S,4S,5S)-3-chloro-2,4,5-trimethyloxolane
CID 125452921
1,2,3,4,5,6,7-heptamethylcycloheptane
CID 58641136
1-chloro-2-ethyl-3,4-dimethylcyclobutane
CID 174674861

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane?
The IUPAC name of (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane (CID 59887322) is (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane.
What is the SMILES notation for (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane?
The canonical SMILES for (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane is CC1[C@H](Cl)[C@@H](Cl)C(Cl)[C@H](Cl)[C@H]1Cl.
What is the InChIKey of (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane?
The InChIKey is YODAFTPDHFMTHD-MBXCVVGISA-N. The full InChI is InChI=1S/C7H9Cl5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h2-7H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1.
What are the key properties of (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane?
(1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane has a molecular weight of 270.41 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane is sourced from PubChem (CID 59887322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).