4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide

C13H19NO2S — CID 11842913

IUPAC4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide
SMILESCc1ccc(SC(CC(N)=O)C(C)(C)O)cc1
InChIInChI=1S/C13H19NO2S/c1-9-4-6-10(7-5-9)17-11(8-12(14)15)13(2,3)16/h4-7,11,16H,8H2,1-3H3,(H2,14,15)
InChIKeySSNCYESBICWLKK-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.10
Rot. Bonds5

About 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide

4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide (PubChem CID 11842913) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide.

Molecular Properties

Compound Name4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide
PubChem CID11842913
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide
SMILESCc1ccc(SC(CC(N)=O)C(C)(C)O)cc1
InChIInChI=1S/C13H19NO2S/c1-9-4-6-10(7-5-9)17-11(8-12(14)15)13(2,3)16/h4-7,11,16H,8H2,1-3H3,(H2,14,15)
InChIKeySSNCYESBICWLKK-UHFFFAOYSA-N
XLogP2.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Benzeneacetamide, 4-((1-methylethyl)thio)-
CID 827349
Acetohydroxamic acid, 2-(p-butylthio)phenyl-
CID 16946
Acetohydroxamic acid, (p-pentylthio)phenyl-
CID 44980
(2S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hexanamide
CID 11196428
4-(4-Butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide
CID 11842911
3-Hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide
CID 11843224
(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide
CID 134980521
3-[4-(3-Methylbutylsulfanyl)phenyl]propanamide
CID 20572934
3-(Aminomethyl)-5-(4-methylphenyl)sulfanylpentanoic acid
CID 22123369
2-[4-(Ethylthio)phenyl]acetamide
CID 57446265
4-Hydroxy-4-(4-methylphenyl)sulfanylbutanamide
CID 68279673
N-hydroxy-4-(4-methylphenyl)sulfanylbutanamide
CID 88920342

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide?
The IUPAC name of 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide (CID 11842913) is 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide.
What is the SMILES notation for 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide?
The canonical SMILES for 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide is Cc1ccc(SC(CC(N)=O)C(C)(C)O)cc1.
What is the InChIKey of 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide?
The InChIKey is SSNCYESBICWLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-4-6-10(7-5-9)17-11(8-12(14)15)13(2,3)16/h4-7,11,16H,8H2,1-3H3,(H2,14,15).
What are the key properties of 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide?
4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide has a molecular weight of 253.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-3-(4-methylphenyl)sulfanylpentanamide is sourced from PubChem (CID 11842913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).