4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one

C8H9ClN2OS — CID 59541834

IUPAC4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one
SMILESO=C1CCC(c2nsc(Cl)n2)CC1
InChIInChI=1S/C8H9ClN2OS/c9-8-10-7(11-13-8)5-1-3-6(12)4-2-5/h5H,1-4H2
InChIKeyXVQMMTUOOWCFJI-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.42
Rot. Bonds1

About 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one

4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one (PubChem CID 59541834) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one
PubChem CID59541834
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one
SMILESO=C1CCC(c2nsc(Cl)n2)CC1
InChIInChI=1S/C8H9ClN2OS/c9-8-10-7(11-13-8)5-1-3-6(12)4-2-5/h5H,1-4H2
InChIKeyXVQMMTUOOWCFJI-UHFFFAOYSA-N
XLogP2.42
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one?
The IUPAC name of 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one (CID 59541834) is 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one?
The canonical SMILES for 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one is O=C1CCC(c2nsc(Cl)n2)CC1.
What is the InChIKey of 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one?
The InChIKey is XVQMMTUOOWCFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c9-8-10-7(11-13-8)5-1-3-6(12)4-2-5/h5H,1-4H2.
What are the key properties of 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one?
4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one has a molecular weight of 216.69 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,2,4-thiadiazol-3-yl)cyclohexan-1-one is sourced from PubChem (CID 59541834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).