(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane

C6H8Cl4 — CID 91753323

IUPAC(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane
SMILESCl[C@H]1C[C@H](Cl)[C@@H](Cl)C[C@@H]1Cl
InChIInChI=1S/C6H8Cl4/c7-3-1-4(8)6(10)2-5(3)9/h3-6H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKeyWCKYEVXZTBRMIY-BXKVDMCESA-N
MW221.94 g/mol
LogP3.21
Rot. Bonds

About (1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane

(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane (PubChem CID 91753323) has the molecular formula C6H8Cl4 and a molecular weight of 221.94 g/mol. Its IUPAC name is (1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane.

Molecular Properties

Compound Name(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane
PubChem CID91753323
Molecular FormulaC6H8Cl4
Molecular Weight221.94 g/mol
Exact Mass219.94
IUPAC Name(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane
SMILESCl[C@H]1C[C@H](Cl)[C@@H](Cl)C[C@@H]1Cl
InChIInChI=1S/C6H8Cl4/c7-3-1-4(8)6(10)2-5(3)9/h3-6H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKeyWCKYEVXZTBRMIY-BXKVDMCESA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.94
LogP ≤ 53.21
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

trans-(1R,2R)-1-chloro-2-methylcyclopropane
CID 57480697
cis-(1S,2R)-1-chloro-2-methylcyclopropane
CID 130909377
(1S,4R,8S)-4-chlorotricyclo[4.3.1.13,8]undecane
CID 98539610
cis-(1S,2S)-1-chloro-2-propan-2-ylcyclopropane
CID 59618047
cis-(1R,2R)-1-chloro-2-propan-2-ylcyclopropane
CID 59618199
cis-(1R,2R)-1-chloro-2-ethylcyclopropane
CID 13214081
2-chloro-5-oxabicyclo[2.1.1]hexane
CID 69137409
strontium;1,2,3,4,5,6-hexachlorocyclohexane;hydride
CID 173388898
sodium;1,2,3,4,5,6-hexachlorocyclohexane;hydride
CID 173006029
2,5-dichlorocyclohexane-1,4-dicarboxylic acid
CID 21417361
4-bromo-2,6-dichlorocyclohexan-1-ol
CID 44558065
2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine
CID 170651259

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane?
The IUPAC name of (1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane (CID 91753323) is (1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane.
What is the SMILES notation for (1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane?
The canonical SMILES for (1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane is Cl[C@H]1C[C@H](Cl)[C@@H](Cl)C[C@@H]1Cl.
What is the InChIKey of (1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane?
The InChIKey is WCKYEVXZTBRMIY-BXKVDMCESA-N. The full InChI is InChI=1S/C6H8Cl4/c7-3-1-4(8)6(10)2-5(3)9/h3-6H,1-2H2/t3-,4-,5-,6-/m0/s1.
What are the key properties of (1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane?
(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane has a molecular weight of 221.94 g/mol, XLogP of 3.21, 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-tetrachlorocyclohexane is sourced from PubChem (CID 91753323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).