4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide

C9H15NO3S — CID 89233898

IUPAC4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide
SMILESCC(=O)CCC(=O)NC(CS)C(C)=O
InChIInChI=1S/C9H15NO3S/c1-6(11)3-4-9(13)10-8(5-14)7(2)12/h8,14H,3-5H2,1-2H3,(H,10,13)
InChIKeyXVVOAAJMSWVHGB-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.36
Rot. Bonds6

About 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide

4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide (PubChem CID 89233898) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide.

Molecular Properties

Compound Name4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide
PubChem CID89233898
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide
SMILESCC(=O)CCC(=O)NC(CS)C(C)=O
InChIInChI=1S/C9H15NO3S/c1-6(11)3-4-9(13)10-8(5-14)7(2)12/h8,14H,3-5H2,1-2H3,(H,10,13)
InChIKeyXVVOAAJMSWVHGB-UHFFFAOYSA-N
XLogP0.36
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide?
The IUPAC name of 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide (CID 89233898) is 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide.
What is the SMILES notation for 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide?
The canonical SMILES for 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide is CC(=O)CCC(=O)NC(CS)C(C)=O.
What is the InChIKey of 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide?
The InChIKey is XVVOAAJMSWVHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-6(11)3-4-9(13)10-8(5-14)7(2)12/h8,14H,3-5H2,1-2H3,(H,10,13).
What are the key properties of 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide?
4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide has a molecular weight of 217.29 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(3-oxo-1-sulfanylbutan-2-yl)pentanamide is sourced from PubChem (CID 89233898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).