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

C10H11NO3S — CID 3243614

IUPAC2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one
SMILESCC1CC(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C10H11NO3S/c1-7-6-10(12)11-8-4-2-3-5-9(8)15(7,13)14/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyOGJGFZAXQHLOLX-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.19
Rot. Bonds

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

2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one (PubChem CID 3243614) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one
PubChem CID3243614
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one
SMILESCC1CC(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C10H11NO3S/c1-7-6-10(12)11-8-4-2-3-5-9(8)15(7,13)14/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyOGJGFZAXQHLOLX-UHFFFAOYSA-N
XLogP1.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one?
The IUPAC name of 2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one (CID 3243614) is 2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one.
What is the SMILES notation for 2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one?
The canonical SMILES for 2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one is CC1CC(=O)Nc2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one?
The InChIKey is OGJGFZAXQHLOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-7-6-10(12)11-8-4-2-3-5-9(8)15(7,13)14/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one?
2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one has a molecular weight of 225.27 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one is sourced from PubChem (CID 3243614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).