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

C10H11NOS — CID 2728636

IUPAC2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)Nc2ccccc2S1
InChIInChI=1S/C10H11NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyCXASIAXPOQHFJJ-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.51
Rot. Bonds

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

2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 2728636) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID2728636
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)Nc2ccccc2S1
InChIInChI=1S/C10H11NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyCXASIAXPOQHFJJ-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 2728636) is 2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CC(=O)Nc2ccccc2S1.
What is the InChIKey of 2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is CXASIAXPOQHFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 193.27 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 2728636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).