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

C11H13NO3S — CID 6623529

IUPAC5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCCN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO3S/c1-2-12-9-5-3-4-6-10(9)16(14,15)8-7-11(12)13/h3-6H,2,7-8H2,1H3
InChIKeyZMEONHVYTFUFSR-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.22
Rot. Bonds1

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

5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 6623529) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID6623529
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCCN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO3S/c1-2-12-9-5-3-4-6-10(9)16(14,15)8-7-11(12)13/h3-6H,2,7-8H2,1H3
InChIKeyZMEONHVYTFUFSR-UHFFFAOYSA-N
XLogP1.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 6623529) is 5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CCN1C(=O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is ZMEONHVYTFUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-12-9-5-3-4-6-10(9)16(14,15)8-7-11(12)13/h3-6H,2,7-8H2,1H3.
What are the key properties of 5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 239.30 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 6623529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).