3-hydroxy-4-methyl-4-phenylsulfanylpentanamide

C12H17NO2S — CID 11843077

IUPAC3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
SMILESCC(C)(Sc1ccccc1)C(O)CC(N)=O
InChIInChI=1S/C12H17NO2S/c1-12(2,10(14)8-11(13)15)16-9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3,(H2,13,15)
InChIKeySTDDFTRIHLNYIV-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.79
Rot. Bonds5

About 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide

3-hydroxy-4-methyl-4-phenylsulfanylpentanamide (PubChem CID 11843077) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide.

Molecular Properties

Compound Name3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
PubChem CID11843077
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
SMILESCC(C)(Sc1ccccc1)C(O)CC(N)=O
InChIInChI=1S/C12H17NO2S/c1-12(2,10(14)8-11(13)15)16-9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3,(H2,13,15)
InChIKeySTDDFTRIHLNYIV-UHFFFAOYSA-N
XLogP1.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide
CID 11842911
3-Hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide
CID 11843224
S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12583875
S-phenyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091694
S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 71355001
S-phenyl 3-hydroxy-4,4-dimethylpentanethioate
CID 86239541
S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate
CID 101145103
S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate
CID 102351020
S-phenyl (2S,3R)-3-hydroxy-2-methylpentanethioate
CID 134904622
S-phenyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 134995847
4-Methyl-3-oxo-4-(phenylsulfanyl)pentanamide
CID 91721054
4-Hydroxy-5-methyl-5-phenylsulfanylhexan-2-one
CID 101986397

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide?
The IUPAC name of 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide (CID 11843077) is 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide.
What is the SMILES notation for 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide?
The canonical SMILES for 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide is CC(C)(Sc1ccccc1)C(O)CC(N)=O.
What is the InChIKey of 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide?
The InChIKey is STDDFTRIHLNYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,10(14)8-11(13)15)16-9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3,(H2,13,15).
What are the key properties of 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide?
3-hydroxy-4-methyl-4-phenylsulfanylpentanamide has a molecular weight of 239.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-4-phenylsulfanylpentanamide is sourced from PubChem (CID 11843077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).