2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C13H19NO2S — CID 96537329

IUPAC2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)[C@@H](C)O)cc1
InChIInChI=1S/C13H19NO2S/c1-9-4-6-12(7-5-9)14-13(16)8-17-11(3)10(2)15/h4-7,10-11,15H,8H2,1-3H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyLFNCAWXWOHZVAZ-MNOVXSKESA-N
MW253.37 g/mol
LogP2.44
Rot. Bonds5

About 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 96537329) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID96537329
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)[C@@H](C)O)cc1
InChIInChI=1S/C13H19NO2S/c1-9-4-6-12(7-5-9)14-13(16)8-17-11(3)10(2)15/h4-7,10-11,15H,8H2,1-3H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyLFNCAWXWOHZVAZ-MNOVXSKESA-N
XLogP2.44
TPSA49.33 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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244448
N-(3-amino-4-methylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770544
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-butan-2-yl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 43005633
N-(2,3-dihydro-1H-inden-5-yl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705933
N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770467
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
N-(1,1-diphenylpropan-2-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55589113
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
N-(1-methoxypropan-2-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 42988892
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(4-methylphenyl)propyl]propanamide
CID 112766070

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 96537329) is 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CS[C@@H](C)[C@@H](C)O)cc1.
What is the InChIKey of 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is LFNCAWXWOHZVAZ-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-4-6-12(7-5-9)14-13(16)8-17-11(3)10(2)15/h4-7,10-11,15H,8H2,1-3H3,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 253.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 96537329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).