3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide

C13H19NO3S — CID 103957572

IUPAC3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide
SMILESCSC(CO)C(C)NC(=O)c1ccc(C)c(O)c1
InChIInChI=1S/C13H19NO3S/c1-8-4-5-10(6-11(8)16)13(17)14-9(2)12(7-15)18-3/h4-6,9,12,15-16H,7H2,1-3H3,(H,14,17)
InChIKeyXFBZJLRRINFVAM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.54
Rot. Bonds5

About 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide

3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide (PubChem CID 103957572) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide
PubChem CID103957572
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide
SMILESCSC(CO)C(C)NC(=O)c1ccc(C)c(O)c1
InChIInChI=1S/C13H19NO3S/c1-8-4-5-10(6-11(8)16)13(17)14-9(2)12(7-15)18-3/h4-6,9,12,15-16H,7H2,1-3H3,(H,14,17)
InChIKeyXFBZJLRRINFVAM-UHFFFAOYSA-N
XLogP1.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 79030846
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106155702
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103799100
2-[(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 16778253
2,6-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103801255
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide
CID 114152245
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103798985
3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide
CID 103801471
N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide
CID 97235379
5-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-3-carboxamide
CID 103801487
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1H-indazole-6-carboxamide
CID 106156100
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 106161572

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide?
The IUPAC name of 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide (CID 103957572) is 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide is CSC(CO)C(C)NC(=O)c1ccc(C)c(O)c1.
What is the InChIKey of 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide?
The InChIKey is XFBZJLRRINFVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8-4-5-10(6-11(8)16)13(17)14-9(2)12(7-15)18-3/h4-6,9,12,15-16H,7H2,1-3H3,(H,14,17).
What are the key properties of 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide?
3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide has a molecular weight of 269.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 103957572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).