1-(chloromethyl)cyclohexane-1-thiol

C7H13ClS — CID 22460310

IUPAC1-(chloromethyl)cyclohexane-1-thiol
SMILESSC1(CCl)CCCCC1
InChIInChI=1S/C7H13ClS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6H2
InChIKeyKWRJOCJTTCSWHM-UHFFFAOYSA-N
MW164.70 g/mol
LogP2.86
Rot. Bonds1

About 1-(chloromethyl)cyclohexane-1-thiol

1-(chloromethyl)cyclohexane-1-thiol (PubChem CID 22460310) has the molecular formula C7H13ClS and a molecular weight of 164.70 g/mol. Its IUPAC name is 1-(chloromethyl)cyclohexane-1-thiol.

Molecular Properties

Compound Name1-(chloromethyl)cyclohexane-1-thiol
PubChem CID22460310
Molecular FormulaC7H13ClS
Molecular Weight164.70 g/mol
Exact Mass164.04
IUPAC Name1-(chloromethyl)cyclohexane-1-thiol
SMILESSC1(CCl)CCCCC1
InChIInChI=1S/C7H13ClS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6H2
InChIKeyKWRJOCJTTCSWHM-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.70
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)cyclohexane-1-thiol 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 1-(chloromethyl)cyclohexane-1-thiol?
The IUPAC name of 1-(chloromethyl)cyclohexane-1-thiol (CID 22460310) is 1-(chloromethyl)cyclohexane-1-thiol.
What is the SMILES notation for 1-(chloromethyl)cyclohexane-1-thiol?
The canonical SMILES for 1-(chloromethyl)cyclohexane-1-thiol is SC1(CCl)CCCCC1.
What is the InChIKey of 1-(chloromethyl)cyclohexane-1-thiol?
The InChIKey is KWRJOCJTTCSWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6H2.
What are the key properties of 1-(chloromethyl)cyclohexane-1-thiol?
1-(chloromethyl)cyclohexane-1-thiol has a molecular weight of 164.70 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)cyclohexane-1-thiol is sourced from PubChem (CID 22460310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).