1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C12H15NO3S — CID 20890311

IUPAC1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCCCN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H15NO3S/c1-2-8-13-10-5-3-4-6-11(10)17(15,16)9-7-12(13)14/h3-6H,2,7-9H2,1H3
InChIKeyMERHYPLHGBOZHG-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.61
Rot. Bonds2

About 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one

1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 20890311) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID20890311
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCCCN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H15NO3S/c1-2-8-13-10-5-3-4-6-11(10)17(15,16)9-7-12(13)14/h3-6H,2,7-9H2,1H3
InChIKeyMERHYPLHGBOZHG-UHFFFAOYSA-N
XLogP1.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 20890311) is 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CCCN1C(=O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is MERHYPLHGBOZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-8-13-10-5-3-4-6-11(10)17(15,16)9-7-12(13)14/h3-6H,2,7-9H2,1H3.
What are the key properties of 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 253.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-5-propyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 20890311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).