4-methyl-3-oxo-4-phenylsulfanylpentanamide

C12H15NO2S — CID 91721054

IUPAC4-methyl-3-oxo-4-phenylsulfanylpentanamide
SMILESCC(C)(Sc1ccccc1)C(=O)CC(N)=O
InChIInChI=1S/C12H15NO2S/c1-12(2,10(14)8-11(13)15)16-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,15)
InChIKeyJVHBCQFKUWUHPE-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.00
Rot. Bonds5

About 4-methyl-3-oxo-4-phenylsulfanylpentanamide

4-methyl-3-oxo-4-phenylsulfanylpentanamide (PubChem CID 91721054) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-methyl-3-oxo-4-phenylsulfanylpentanamide.

Molecular Properties

Compound Name4-methyl-3-oxo-4-phenylsulfanylpentanamide
PubChem CID91721054
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-methyl-3-oxo-4-phenylsulfanylpentanamide
SMILESCC(C)(Sc1ccccc1)C(=O)CC(N)=O
InChIInChI=1S/C12H15NO2S/c1-12(2,10(14)8-11(13)15)16-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,15)
InChIKeyJVHBCQFKUWUHPE-UHFFFAOYSA-N
XLogP2.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.00
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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Related Compounds

Cyclopentanecarboxamide, 1-(phenylthio)-
CID 3063640
S-phenyl 2-methyl-3-oxopentanethioate
CID 11481460
3-Hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843077
3-oxobutanoic acid N-phenylthioamide
CID 129747514
2-Phenylsulfanylbutanamide
CID 13512972
2-(Benzenesulfinylmethyl)butanamide
CID 15624072
2-(1-Phenylsulfanylethyl)cyclopent-3-ene-1-carboxamide
CID 21551969
Benzenethiol;3-oxobutanamide
CID 23361661
3-Methyl-5-phenylsulfanylpentanamide
CID 57232300
2-Phenylsulfanyl-2-propan-2-ylpentanediamide
CID 68281545
N-hydroxy-2-(phenylsulfanylmethyl)hexanamide
CID 88136307
(2R)-2-(phenylsulfanylmethyl)butanamide
CID 139795160

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-4-phenylsulfanylpentanamide?
The IUPAC name of 4-methyl-3-oxo-4-phenylsulfanylpentanamide (CID 91721054) is 4-methyl-3-oxo-4-phenylsulfanylpentanamide.
What is the SMILES notation for 4-methyl-3-oxo-4-phenylsulfanylpentanamide?
The canonical SMILES for 4-methyl-3-oxo-4-phenylsulfanylpentanamide is CC(C)(Sc1ccccc1)C(=O)CC(N)=O.
What is the InChIKey of 4-methyl-3-oxo-4-phenylsulfanylpentanamide?
The InChIKey is JVHBCQFKUWUHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-12(2,10(14)8-11(13)15)16-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,15).
What are the key properties of 4-methyl-3-oxo-4-phenylsulfanylpentanamide?
4-methyl-3-oxo-4-phenylsulfanylpentanamide has a molecular weight of 237.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-4-phenylsulfanylpentanamide is sourced from PubChem (CID 91721054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).