3-methyl-N-oxo-4-phenylsulfanylbutanamide

C11H13NO2S — CID 142206414

IUPAC3-methyl-N-oxo-4-phenylsulfanylbutanamide
SMILESCC(CSc1ccccc1)CC(=O)N=O
InChIInChI=1S/C11H13NO2S/c1-9(7-11(13)12-14)8-15-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyXXHIBKYSSKEYFF-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.10
Rot. Bonds5

About 3-methyl-N-oxo-4-phenylsulfanylbutanamide

3-methyl-N-oxo-4-phenylsulfanylbutanamide (PubChem CID 142206414) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-methyl-N-oxo-4-phenylsulfanylbutanamide.

Molecular Properties

Compound Name3-methyl-N-oxo-4-phenylsulfanylbutanamide
PubChem CID142206414
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-methyl-N-oxo-4-phenylsulfanylbutanamide
SMILESCC(CSc1ccccc1)CC(=O)N=O
InChIInChI=1S/C11H13NO2S/c1-9(7-11(13)12-14)8-15-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyXXHIBKYSSKEYFF-UHFFFAOYSA-N
XLogP3.10
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid
CID 67849331
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
CID 102028171
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
CID 23276005
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
3-hydroxy-4-phenylsulfanylbutanoate
CID 22646094
1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one
CID 21025508
6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
CID 10682258

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-oxo-4-phenylsulfanylbutanamide?
The IUPAC name of 3-methyl-N-oxo-4-phenylsulfanylbutanamide (CID 142206414) is 3-methyl-N-oxo-4-phenylsulfanylbutanamide.
What is the SMILES notation for 3-methyl-N-oxo-4-phenylsulfanylbutanamide?
The canonical SMILES for 3-methyl-N-oxo-4-phenylsulfanylbutanamide is CC(CSc1ccccc1)CC(=O)N=O.
What is the InChIKey of 3-methyl-N-oxo-4-phenylsulfanylbutanamide?
The InChIKey is XXHIBKYSSKEYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-9(7-11(13)12-14)8-15-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-methyl-N-oxo-4-phenylsulfanylbutanamide?
3-methyl-N-oxo-4-phenylsulfanylbutanamide has a molecular weight of 223.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-oxo-4-phenylsulfanylbutanamide is sourced from PubChem (CID 142206414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).