3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane

C12H15Cl2NS — CID 66227289

IUPAC3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane
SMILESCC1CNC(c2ccc(Cl)cc2Cl)CSC1
InChIInChI=1S/C12H15Cl2NS/c1-8-5-15-12(7-16-6-8)10-3-2-9(13)4-11(10)14/h2-4,8,12,15H,5-7H2,1H3
InChIKeyXRIVSCAXBVUNSR-UHFFFAOYSA-N
MW276.23 g/mol
LogP4.01
Rot. Bonds1

About 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane

3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane (PubChem CID 66227289) has the molecular formula C12H15Cl2NS and a molecular weight of 276.23 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane
PubChem CID66227289
Molecular FormulaC12H15Cl2NS
Molecular Weight276.23 g/mol
Exact Mass275.03
IUPAC Name3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane
SMILESCC1CNC(c2ccc(Cl)cc2Cl)CSC1
InChIInChI=1S/C12H15Cl2NS/c1-8-5-15-12(7-16-6-8)10-3-2-9(13)4-11(10)14/h2-4,8,12,15H,5-7H2,1H3
InChIKeyXRIVSCAXBVUNSR-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane 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 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane?
The IUPAC name of 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane (CID 66227289) is 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane?
The canonical SMILES for 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane is CC1CNC(c2ccc(Cl)cc2Cl)CSC1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane?
The InChIKey is XRIVSCAXBVUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NS/c1-8-5-15-12(7-16-6-8)10-3-2-9(13)4-11(10)14/h2-4,8,12,15H,5-7H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane?
3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane has a molecular weight of 276.23 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane is sourced from PubChem (CID 66227289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).