(1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane

C8H12Cl4 — CID 98153250

IUPAC(1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane
SMILESCC[C@]1(Cl)C[C@H](Cl)[C@H](Cl)C[C@@H]1Cl
InChIInChI=1S/C8H12Cl4/c1-2-8(12)4-6(10)5(9)3-7(8)11/h5-7H,2-4H2,1H3/t5-,6+,7+,8+/m1/s1
InChIKeyCVJLWLAYZAIORM-KVPKETBZSA-N
MW250.00 g/mol
LogP3.99
Rot. Bonds1

About (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane

(1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane (PubChem CID 98153250) has the molecular formula C8H12Cl4 and a molecular weight of 250.00 g/mol. Its IUPAC name is (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane
PubChem CID98153250
Molecular FormulaC8H12Cl4
Molecular Weight250.00 g/mol
Exact Mass247.97
IUPAC Name(1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane
SMILESCC[C@]1(Cl)C[C@H](Cl)[C@H](Cl)C[C@@H]1Cl
InChIInChI=1S/C8H12Cl4/c1-2-8(12)4-6(10)5(9)3-7(8)11/h5-7H,2-4H2,1H3/t5-,6+,7+,8+/m1/s1
InChIKeyCVJLWLAYZAIORM-KVPKETBZSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.00
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-1-ethylcyclopropane
CID 54534885
(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane
CID 91753323
cis-(1R,2R)-1-chloro-2-ethylcyclopropane
CID 13214081
1-bromo-1,2-dichlorocyclopropane
CID 592798
(1R)-1,3,4-trichloro-1-methylcyclohexane
CID 174855385
1,1-diethyl-3-methylcyclobutane;methane
CID 171820543
1,1-diethyl-3,5-dimethylcyclohexane
CID 91010762
3,3-diethylbicyclo[3.1.1]heptane
CID 140814680
cis-(1S,2R)-1-chloro-2-methylcyclopropane
CID 130909377
trans-(1R,2R)-1-chloro-2-methylcyclopropane
CID 57480697
3-chloro-2-ethyl-2-methyloxolane
CID 13494584
2-chloro-1-ethyl-1-methyl-4-[(2-methylpropan-2-yl)oxy]cyclobutane
CID 66343647

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane?
The IUPAC name of (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane (CID 98153250) is (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane.
What is the SMILES notation for (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane?
The canonical SMILES for (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane is CC[C@]1(Cl)C[C@H](Cl)[C@H](Cl)C[C@@H]1Cl.
What is the InChIKey of (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane?
The InChIKey is CVJLWLAYZAIORM-KVPKETBZSA-N. The full InChI is InChI=1S/C8H12Cl4/c1-2-8(12)4-6(10)5(9)3-7(8)11/h5-7H,2-4H2,1H3/t5-,6+,7+,8+/m1/s1.
What are the key properties of (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane?
(1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane has a molecular weight of 250.00 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S)-1,2,4,5-tetrachloro-1-ethylcyclohexane is sourced from PubChem (CID 98153250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).