3-oxo-4-propan-2-ylsulfanylbutanamide

C7H13NO2S — CID 171831033

IUPAC3-oxo-4-propan-2-ylsulfanylbutanamide
SMILESCC(C)SCC(=O)CC(N)=O
InChIInChI=1S/C7H13NO2S/c1-5(2)11-4-6(9)3-7(8)10/h5H,3-4H2,1-2H3,(H2,8,10)
InChIKeyIGYXBTVIMQQHPZ-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.57
Rot. Bonds5

About 3-oxo-4-propan-2-ylsulfanylbutanamide

3-oxo-4-propan-2-ylsulfanylbutanamide (PubChem CID 171831033) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 3-oxo-4-propan-2-ylsulfanylbutanamide.

Molecular Properties

Compound Name3-oxo-4-propan-2-ylsulfanylbutanamide
PubChem CID171831033
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name3-oxo-4-propan-2-ylsulfanylbutanamide
SMILESCC(C)SCC(=O)CC(N)=O
InChIInChI=1S/C7H13NO2S/c1-5(2)11-4-6(9)3-7(8)10/h5H,3-4H2,1-2H3,(H2,8,10)
InChIKeyIGYXBTVIMQQHPZ-UHFFFAOYSA-N
XLogP0.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-propan-2-ylsulfanylbutanamide?
The IUPAC name of 3-oxo-4-propan-2-ylsulfanylbutanamide (CID 171831033) is 3-oxo-4-propan-2-ylsulfanylbutanamide.
What is the SMILES notation for 3-oxo-4-propan-2-ylsulfanylbutanamide?
The canonical SMILES for 3-oxo-4-propan-2-ylsulfanylbutanamide is CC(C)SCC(=O)CC(N)=O.
What is the InChIKey of 3-oxo-4-propan-2-ylsulfanylbutanamide?
The InChIKey is IGYXBTVIMQQHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(2)11-4-6(9)3-7(8)10/h5H,3-4H2,1-2H3,(H2,8,10).
What are the key properties of 3-oxo-4-propan-2-ylsulfanylbutanamide?
3-oxo-4-propan-2-ylsulfanylbutanamide has a molecular weight of 175.25 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-propan-2-ylsulfanylbutanamide is sourced from PubChem (CID 171831033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).