4-chlorocyclohex-2-ene-1-thione

C6H7ClS — CID 90993149

IUPAC4-chlorocyclohex-2-ene-1-thione
SMILESS=C1C=CC(Cl)CC1
InChIInChI=1S/C6H7ClS/c7-5-1-3-6(8)4-2-5/h1,3,5H,2,4H2
InChIKeyIXSKTAMFCRWGDN-UHFFFAOYSA-N
MW146.64 g/mol
LogP2.31
Rot. Bonds

About 4-chlorocyclohex-2-ene-1-thione

4-chlorocyclohex-2-ene-1-thione (PubChem CID 90993149) has the molecular formula C6H7ClS and a molecular weight of 146.64 g/mol. Its IUPAC name is 4-chlorocyclohex-2-ene-1-thione.

Molecular Properties

Compound Name4-chlorocyclohex-2-ene-1-thione
PubChem CID90993149
Molecular FormulaC6H7ClS
Molecular Weight146.64 g/mol
Exact Mass146.00
IUPAC Name4-chlorocyclohex-2-ene-1-thione
SMILESS=C1C=CC(Cl)CC1
InChIInChI=1S/C6H7ClS/c7-5-1-3-6(8)4-2-5/h1,3,5H,2,4H2
InChIKeyIXSKTAMFCRWGDN-UHFFFAOYSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.64
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorocyclohex-2-ene-1-thione?
The IUPAC name of 4-chlorocyclohex-2-ene-1-thione (CID 90993149) is 4-chlorocyclohex-2-ene-1-thione.
What is the SMILES notation for 4-chlorocyclohex-2-ene-1-thione?
The canonical SMILES for 4-chlorocyclohex-2-ene-1-thione is S=C1C=CC(Cl)CC1.
What is the InChIKey of 4-chlorocyclohex-2-ene-1-thione?
The InChIKey is IXSKTAMFCRWGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClS/c7-5-1-3-6(8)4-2-5/h1,3,5H,2,4H2.
What are the key properties of 4-chlorocyclohex-2-ene-1-thione?
4-chlorocyclohex-2-ene-1-thione has a molecular weight of 146.64 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorocyclohex-2-ene-1-thione is sourced from PubChem (CID 90993149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).