7-bromo-2,3,4,5-tetrahydro-1-benzothiepine

C10H11BrS — CID 19935454

IUPAC7-bromo-2,3,4,5-tetrahydro-1-benzothiepine
SMILESBrc1ccc2c(c1)CCCCS2
InChIInChI=1S/C10H11BrS/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7H,1-3,6H2
InChIKeyUHQXLDKPWMNLOF-UHFFFAOYSA-N
MW243.17 g/mol
LogP3.88
Rot. Bonds

About 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine

7-bromo-2,3,4,5-tetrahydro-1-benzothiepine (PubChem CID 19935454) has the molecular formula C10H11BrS and a molecular weight of 243.17 g/mol. Its IUPAC name is 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine.

Molecular Properties

Compound Name7-bromo-2,3,4,5-tetrahydro-1-benzothiepine
PubChem CID19935454
Molecular FormulaC10H11BrS
Molecular Weight243.17 g/mol
Exact Mass241.98
IUPAC Name7-bromo-2,3,4,5-tetrahydro-1-benzothiepine
SMILESBrc1ccc2c(c1)CCCCS2
InChIInChI=1S/C10H11BrS/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7H,1-3,6H2
InChIKeyUHQXLDKPWMNLOF-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-2,3,4,5-tetrahydro-1-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 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine?
The IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine (CID 19935454) is 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine.
What is the SMILES notation for 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine?
The canonical SMILES for 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine is Brc1ccc2c(c1)CCCCS2.
What is the InChIKey of 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine?
The InChIKey is UHQXLDKPWMNLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrS/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7H,1-3,6H2.
What are the key properties of 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine?
7-bromo-2,3,4,5-tetrahydro-1-benzothiepine has a molecular weight of 243.17 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3,4,5-tetrahydro-1-benzothiepine is sourced from PubChem (CID 19935454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).