1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one

C13H16O3S — CID 43155220

IUPAC1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one
SMILESCC(C)c1ccc2c(c1)C(=O)CCCS2(=O)=O
InChIInChI=1S/C13H16O3S/c1-9(2)10-5-6-13-11(8-10)12(14)4-3-7-17(13,15)16/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZQLQBHBGENAADG-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.56
Rot. Bonds1

About 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one

1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one (PubChem CID 43155220) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one.

Molecular Properties

Compound Name1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one
PubChem CID43155220
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one
SMILESCC(C)c1ccc2c(c1)C(=O)CCCS2(=O)=O
InChIInChI=1S/C13H16O3S/c1-9(2)10-5-6-13-11(8-10)12(14)4-3-7-17(13,15)16/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZQLQBHBGENAADG-UHFFFAOYSA-N
XLogP2.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one?
The IUPAC name of 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one (CID 43155220) is 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one.
What is the SMILES notation for 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one?
The canonical SMILES for 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one is CC(C)c1ccc2c(c1)C(=O)CCCS2(=O)=O.
What is the InChIKey of 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one?
The InChIKey is ZQLQBHBGENAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(2)10-5-6-13-11(8-10)12(14)4-3-7-17(13,15)16/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one?
1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one has a molecular weight of 252.33 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one is sourced from PubChem (CID 43155220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).