(3S)-3-chlorocyclohexene

C6H9Cl — CID 94659766

IUPAC(3S)-3-chlorocyclohexene
SMILESCl[C@@H]1C=CCCC1
InChIInChI=1S/C6H9Cl/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2/t6-/m1/s1
InChIKeyLNGQLHZIYFQUIR-ZCFIWIBFSA-N
MW116.59 g/mol
LogP2.33
Rot. Bonds

About (3S)-3-chlorocyclohexene

(3S)-3-chlorocyclohexene (PubChem CID 94659766) has the molecular formula C6H9Cl and a molecular weight of 116.59 g/mol. Its IUPAC name is (3S)-3-chlorocyclohexene.

Molecular Properties

Compound Name(3S)-3-chlorocyclohexene
PubChem CID94659766
Molecular FormulaC6H9Cl
Molecular Weight116.59 g/mol
Exact Mass116.04
IUPAC Name(3S)-3-chlorocyclohexene
SMILESCl[C@@H]1C=CCCC1
InChIInChI=1S/C6H9Cl/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2/t6-/m1/s1
InChIKeyLNGQLHZIYFQUIR-ZCFIWIBFSA-N
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.59
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-chlorocyclohexene?
The IUPAC name of (3S)-3-chlorocyclohexene (CID 94659766) is (3S)-3-chlorocyclohexene.
What is the SMILES notation for (3S)-3-chlorocyclohexene?
The canonical SMILES for (3S)-3-chlorocyclohexene is Cl[C@@H]1C=CCCC1.
What is the InChIKey of (3S)-3-chlorocyclohexene?
The InChIKey is LNGQLHZIYFQUIR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H9Cl/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2/t6-/m1/s1.
What are the key properties of (3S)-3-chlorocyclohexene?
(3S)-3-chlorocyclohexene has a molecular weight of 116.59 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-chlorocyclohexene is sourced from PubChem (CID 94659766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).