N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine

C8H14ClNO2S — CID 146285818

IUPACN-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine
SMILESCS(=O)(=O)C1CC=C(CNCl)CC1
InChIInChI=1S/C8H14ClNO2S/c1-13(11,12)8-4-2-7(3-5-8)6-10-9/h2,8,10H,3-6H2,1H3
InChIKeyJJBSKDMUFFHXRI-UHFFFAOYSA-N
MW223.72 g/mol
LogP1.25
Rot. Bonds3

About N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine

N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine (PubChem CID 146285818) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine.

Molecular Properties

Compound NameN-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine
PubChem CID146285818
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC NameN-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine
SMILESCS(=O)(=O)C1CC=C(CNCl)CC1
InChIInChI=1S/C8H14ClNO2S/c1-13(11,12)8-4-2-7(3-5-8)6-10-9/h2,8,10H,3-6H2,1H3
InChIKeyJJBSKDMUFFHXRI-UHFFFAOYSA-N
XLogP1.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.72
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine 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 N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine?
The IUPAC name of N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine (CID 146285818) is N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine.
What is the SMILES notation for N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine?
The canonical SMILES for N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine is CS(=O)(=O)C1CC=C(CNCl)CC1.
What is the InChIKey of N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine?
The InChIKey is JJBSKDMUFFHXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2S/c1-13(11,12)8-4-2-7(3-5-8)6-10-9/h2,8,10H,3-6H2,1H3.
What are the key properties of N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine?
N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine has a molecular weight of 223.72 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine is sourced from PubChem (CID 146285818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).