(1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane

C8H12Cl4 — CID 101119992

IUPAC(1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane
SMILESCC1[C@H](Cl)[C@@H](Cl)C(C)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C8H12Cl4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h3-8H,1-2H3/t3?,4?,5-,6-,7-,8-/m0/s1
InChIKeyMMEGZFLMYLANGP-FNPDQKKYSA-N
MW250.00 g/mol
LogP3.70
Rot. Bonds

About (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane

(1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane (PubChem CID 101119992) has the molecular formula C8H12Cl4 and a molecular weight of 250.00 g/mol. Its IUPAC name is (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane
PubChem CID101119992
Molecular FormulaC8H12Cl4
Molecular Weight250.00 g/mol
Exact Mass247.97
IUPAC Name(1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane
SMILESCC1[C@H](Cl)[C@@H](Cl)C(C)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C8H12Cl4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h3-8H,1-2H3/t3?,4?,5-,6-,7-,8-/m0/s1
InChIKeyMMEGZFLMYLANGP-FNPDQKKYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.00
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane?
The IUPAC name of (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane (CID 101119992) is (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane.
What is the SMILES notation for (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane?
The canonical SMILES for (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane is CC1[C@H](Cl)[C@@H](Cl)C(C)[C@H](Cl)[C@H]1Cl.
What is the InChIKey of (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane?
The InChIKey is MMEGZFLMYLANGP-FNPDQKKYSA-N. The full InChI is InChI=1S/C8H12Cl4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h3-8H,1-2H3/t3?,4?,5-,6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane?
(1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane has a molecular weight of 250.00 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane is sourced from PubChem (CID 101119992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).