2,3-dihydro-4,1-benzothiazepine

C9H9NS — CID 19810500

IUPAC2,3-dihydro-4,1-benzothiazepine
SMILESC1=c2ccccc2=NCCS1
InChIInChI=1S/C9H9NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,7H,5-6H2
InChIKeyLMQYZHOVHBUDNH-UHFFFAOYSA-N
MW163.25 g/mol
LogP0.79
Rot. Bonds

About 2,3-dihydro-4,1-benzothiazepine

2,3-dihydro-4,1-benzothiazepine (PubChem CID 19810500) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is 2,3-dihydro-4,1-benzothiazepine.

Molecular Properties

Compound Name2,3-dihydro-4,1-benzothiazepine
PubChem CID19810500
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name2,3-dihydro-4,1-benzothiazepine
SMILESC1=c2ccccc2=NCCS1
InChIInChI=1S/C9H9NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,7H,5-6H2
InChIKeyLMQYZHOVHBUDNH-UHFFFAOYSA-N
XLogP0.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3-dihydro-4,1-benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,1-Benzothiazine
CID 19086887
4,1-Benzothiazepine
CID 23290975
Pyrrolobenzo[d]thiepine
CID 129739582
3,4-dihydro-2H-2,5-benzothiazepine hydrobromide
CID 19810499
2,3,4,6-Tetrahydro-1,5-benzothiazepine
CID 69958314
2H-pyrrolo[2,3-i][1,5]benzothiazepine
CID 70122398
4H-5,1-benzothiazocine
CID 70557698
(7-Methyl-6-methylideneazepin-3-yl)methanethiol
CID 91136918
2H-indol-3-ylmethanethiol
CID 91291075
2H-[1,3]thiazolo[5,4-c][1]benzazepine
CID 121416108
N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 123333106
N-methyl-2-(2-methylidenebutylidene)thiophen-3-imine
CID 123630813

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-4,1-benzothiazepine?
The IUPAC name of 2,3-dihydro-4,1-benzothiazepine (CID 19810500) is 2,3-dihydro-4,1-benzothiazepine.
What is the SMILES notation for 2,3-dihydro-4,1-benzothiazepine?
The canonical SMILES for 2,3-dihydro-4,1-benzothiazepine is C1=c2ccccc2=NCCS1.
What is the InChIKey of 2,3-dihydro-4,1-benzothiazepine?
The InChIKey is LMQYZHOVHBUDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,7H,5-6H2.
What are the key properties of 2,3-dihydro-4,1-benzothiazepine?
2,3-dihydro-4,1-benzothiazepine has a molecular weight of 163.25 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-4,1-benzothiazepine is sourced from PubChem (CID 19810500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).