2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one

C11H13NO3S — CID 2728648

IUPAC2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H13NO3S/c1-8-7-11(13)12(2)9-5-3-4-6-10(9)16(8,14)15/h3-6,8H,7H2,1-2H3
InChIKeyJMQAJKVDNYRQSJ-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.22
Rot. Bonds

About 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one

2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one (PubChem CID 2728648) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
PubChem CID2728648
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H13NO3S/c1-8-7-11(13)12(2)9-5-3-4-6-10(9)16(8,14)15/h3-6,8H,7H2,1-2H3
InChIKeyJMQAJKVDNYRQSJ-UHFFFAOYSA-N
XLogP1.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one?
The IUPAC name of 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one (CID 2728648) is 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one.
What is the SMILES notation for 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one?
The canonical SMILES for 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one is CC1CC(=O)N(C)c2ccccc2S1(=O)=O.
What is the InChIKey of 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one?
The InChIKey is JMQAJKVDNYRQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-7-11(13)12(2)9-5-3-4-6-10(9)16(8,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one?
2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one has a molecular weight of 239.30 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one is sourced from PubChem (CID 2728648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).