2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one

C11H13NOS — CID 14954373

IUPAC2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(C)c2ccccc2S1
InChIInChI=1S/C11H13NOS/c1-8-7-11(13)12(2)9-5-3-4-6-10(9)14-8/h3-6,8H,7H2,1-2H3
InChIKeyJCYZPQCZMFWISX-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.53
Rot. Bonds

About 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one

2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 14954373) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID14954373
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(C)c2ccccc2S1
InChIInChI=1S/C11H13NOS/c1-8-7-11(13)12(2)9-5-3-4-6-10(9)14-8/h3-6,8H,7H2,1-2H3
InChIKeyJCYZPQCZMFWISX-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 14954373) is 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one is CC1CC(=O)N(C)c2ccccc2S1.
What is the InChIKey of 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is JCYZPQCZMFWISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-8-7-11(13)12(2)9-5-3-4-6-10(9)14-8/h3-6,8H,7H2,1-2H3.
What are the key properties of 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one?
2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 207.30 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 14954373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).