4-methyl-3H-1,5-benzothiazepin-2-one

C10H9NOS — CID 3048019

IUPAC4-methyl-3H-1,5-benzothiazepin-2-one
SMILESCC1=Nc2ccccc2SC(=O)C1
InChIInChI=1S/C10H9NOS/c1-7-6-10(12)13-9-5-3-2-4-8(9)11-7/h2-5H,6H2,1H3
InChIKeyCSWLHQJEBGLHMJ-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.80
Rot. Bonds

About 4-methyl-3H-1,5-benzothiazepin-2-one

4-methyl-3H-1,5-benzothiazepin-2-one (PubChem CID 3048019) has the molecular formula C10H9NOS and a molecular weight of 191.26 g/mol. Its IUPAC name is 4-methyl-3H-1,5-benzothiazepin-2-one.

Molecular Properties

Compound Name4-methyl-3H-1,5-benzothiazepin-2-one
PubChem CID3048019
Molecular FormulaC10H9NOS
Molecular Weight191.26 g/mol
Exact Mass191.04
IUPAC Name4-methyl-3H-1,5-benzothiazepin-2-one
SMILESCC1=Nc2ccccc2SC(=O)C1
InChIInChI=1S/C10H9NOS/c1-7-6-10(12)13-9-5-3-2-4-8(9)11-7/h2-5H,6H2,1H3
InChIKeyCSWLHQJEBGLHMJ-UHFFFAOYSA-N
XLogP2.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3H-1,5-benzothiazepin-2-one?
The IUPAC name of 4-methyl-3H-1,5-benzothiazepin-2-one (CID 3048019) is 4-methyl-3H-1,5-benzothiazepin-2-one.
What is the SMILES notation for 4-methyl-3H-1,5-benzothiazepin-2-one?
The canonical SMILES for 4-methyl-3H-1,5-benzothiazepin-2-one is CC1=Nc2ccccc2SC(=O)C1.
What is the InChIKey of 4-methyl-3H-1,5-benzothiazepin-2-one?
The InChIKey is CSWLHQJEBGLHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-7-6-10(12)13-9-5-3-2-4-8(9)11-7/h2-5H,6H2,1H3.
What are the key properties of 4-methyl-3H-1,5-benzothiazepin-2-one?
4-methyl-3H-1,5-benzothiazepin-2-one has a molecular weight of 191.26 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3H-1,5-benzothiazepin-2-one is sourced from PubChem (CID 3048019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).