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

C13H19NO2S — CID 11843224

IUPAC3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide
SMILESCc1ccc(SC(C)(C)C(O)CC(N)=O)cc1
InChIInChI=1S/C13H19NO2S/c1-9-4-6-10(7-5-9)17-13(2,3)11(15)8-12(14)16/h4-7,11,15H,8H2,1-3H3,(H2,14,16)
InChIKeyYRACLHARIWJLOM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.10
Rot. Bonds5

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

3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide (PubChem CID 11843224) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide.

Molecular Properties

Compound Name3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide
PubChem CID11843224
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide
SMILESCc1ccc(SC(C)(C)C(O)CC(N)=O)cc1
InChIInChI=1S/C13H19NO2S/c1-9-4-6-10(7-5-9)17-13(2,3)11(15)8-12(14)16/h4-7,11,15H,8H2,1-3H3,(H2,14,16)
InChIKeyYRACLHARIWJLOM-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

4-(4-Butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide
CID 11842911
3-Hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843077
3-Hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 67647085
4-Hydroxy-4-(4-methylphenyl)sulfanylbutanamide
CID 68279673
2-Hydroxy-4-(2-methylphenyl)sulfanylbutanamide
CID 68279674
(2R)-2-(1-hydroxy-2-methylpropyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385631
(2R,3R)-2-amino-3-hydroxy-2-(4-methylphenyl)sulfonylbutanamide
CID 154156454
(2R,3R)-2-amino-3-hydroxy-2-(4-propylphenyl)sulfonylbutanamide
CID 154238727
(3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal
CID 173126048
3-Hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid
CID 174859070
(2S)-2-hydroxy-2-[(1R)-1-(4-methylphenyl)sulfanylethyl]pentanamide
CID 9970218
(2S)-2-hydroxy-2-[(1S)-1-(4-methylphenyl)sulfanylethyl]pentanamide
CID 10084348

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide?
The IUPAC name of 3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide (CID 11843224) is 3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide.
What is the SMILES notation for 3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide?
The canonical SMILES for 3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide is Cc1ccc(SC(C)(C)C(O)CC(N)=O)cc1.
What is the InChIKey of 3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide?
The InChIKey is YRACLHARIWJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-4-6-10(7-5-9)17-13(2,3)11(15)8-12(14)16/h4-7,11,15H,8H2,1-3H3,(H2,14,16).
What are the key properties of 3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide?
3-hydroxy-4-methyl-4-(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 3-hydroxy-4-methyl-4-(4-methylphenyl)sulfanylpentanamide is sourced from PubChem (CID 11843224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).