2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide

C9H11NO2S — CID 19608196

IUPAC2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCNCc2ccccc21
InChIInChI=1S/C9H11NO2S/c11-13(12)6-5-10-7-8-3-1-2-4-9(8)13/h1-4,10H,5-7H2
InChIKeyUGWMPDCDNBCROY-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.56
Rot. Bonds

About 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide

2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 19608196) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID19608196
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCNCc2ccccc21
InChIInChI=1S/C9H11NO2S/c11-13(12)6-5-10-7-8-3-1-2-4-9(8)13/h1-4,10H,5-7H2
InChIKeyUGWMPDCDNBCROY-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide 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 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide (CID 19608196) is 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide is O=S1(=O)CCNCc2ccccc21.
What is the InChIKey of 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is UGWMPDCDNBCROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-13(12)6-5-10-7-8-3-1-2-4-9(8)13/h1-4,10H,5-7H2.
What are the key properties of 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 197.26 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 19608196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).