3-(1-chloroethyl)-2-benzothiepine

C12H11ClS — CID 88747806

IUPAC3-(1-chloroethyl)-2-benzothiepine
SMILESCC(Cl)C1=CC=c2ccccc2=CS1
InChIInChI=1S/C12H11ClS/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-14-12/h2-9H,1H3
InChIKeyBJXAYRAMGKSOJD-UHFFFAOYSA-N
MW222.74 g/mol
LogP2.46
Rot. Bonds1

About 3-(1-chloroethyl)-2-benzothiepine

3-(1-chloroethyl)-2-benzothiepine (PubChem CID 88747806) has the molecular formula C12H11ClS and a molecular weight of 222.74 g/mol. Its IUPAC name is 3-(1-chloroethyl)-2-benzothiepine.

Molecular Properties

Compound Name3-(1-chloroethyl)-2-benzothiepine
PubChem CID88747806
Molecular FormulaC12H11ClS
Molecular Weight222.74 g/mol
Exact Mass222.03
IUPAC Name3-(1-chloroethyl)-2-benzothiepine
SMILESCC(Cl)C1=CC=c2ccccc2=CS1
InChIInChI=1S/C12H11ClS/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-14-12/h2-9H,1H3
InChIKeyBJXAYRAMGKSOJD-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.74
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(1-chloroethyl)-2-benzothiepine 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-(1-chloroethyl)-2-benzothiepine?
The IUPAC name of 3-(1-chloroethyl)-2-benzothiepine (CID 88747806) is 3-(1-chloroethyl)-2-benzothiepine.
What is the SMILES notation for 3-(1-chloroethyl)-2-benzothiepine?
The canonical SMILES for 3-(1-chloroethyl)-2-benzothiepine is CC(Cl)C1=CC=c2ccccc2=CS1.
What is the InChIKey of 3-(1-chloroethyl)-2-benzothiepine?
The InChIKey is BJXAYRAMGKSOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClS/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-14-12/h2-9H,1H3.
What are the key properties of 3-(1-chloroethyl)-2-benzothiepine?
3-(1-chloroethyl)-2-benzothiepine has a molecular weight of 222.74 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-2-benzothiepine is sourced from PubChem (CID 88747806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).