N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide

C12H15NO3S — CID 167044687

IUPACN-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide
SMILESCc1cc(C(=O)CNC(=O)CCS)ccc1O
InChIInChI=1S/C12H15NO3S/c1-8-6-9(2-3-10(8)14)11(15)7-13-12(16)4-5-17/h2-3,6,14,17H,4-5,7H2,1H3,(H,13,16)
InChIKeyVVWYDWLXZDBGNP-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.32
Rot. Bonds5

About N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide

N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide (PubChem CID 167044687) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide
PubChem CID167044687
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide
SMILESCc1cc(C(=O)CNC(=O)CCS)ccc1O
InChIInChI=1S/C12H15NO3S/c1-8-6-9(2-3-10(8)14)11(15)7-13-12(16)4-5-17/h2-3,6,14,17H,4-5,7H2,1H3,(H,13,16)
InChIKeyVVWYDWLXZDBGNP-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethylphenyl)-2-oxoethyl]pentanamide
CID 94266976
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
4-hydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-methylbenzamide
CID 103956667
1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one
CID 88815400
4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635
3-[cyclopropyl-(4-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 107674734
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
3-hydroxy-4-methylbenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 160831829
5-(2,5-dimethylphenoxy)-N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-2,2-dimethylpentanamide
CID 158479808
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide?
The IUPAC name of N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide (CID 167044687) is N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide is Cc1cc(C(=O)CNC(=O)CCS)ccc1O.
What is the InChIKey of N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide?
The InChIKey is VVWYDWLXZDBGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8-6-9(2-3-10(8)14)11(15)7-13-12(16)4-5-17/h2-3,6,14,17H,4-5,7H2,1H3,(H,13,16).
What are the key properties of N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide?
N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide has a molecular weight of 253.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 167044687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).