2-(4-acetamidophenyl)sulfanylethyl acetate

C12H15NO3S — CID 71349184

IUPAC2-(4-acetamidophenyl)sulfanylethyl acetate
SMILESCC(=O)Nc1ccc(SCCOC(C)=O)cc1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-11-3-5-12(6-4-11)17-8-7-16-10(2)15/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyQCGOHJJRAUZLKI-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.30
Rot. Bonds5

About 2-(4-acetamidophenyl)sulfanylethyl acetate

2-(4-acetamidophenyl)sulfanylethyl acetate (PubChem CID 71349184) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanylethyl acetate.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanylethyl acetate
PubChem CID71349184
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(4-acetamidophenyl)sulfanylethyl acetate
SMILESCC(=O)Nc1ccc(SCCOC(C)=O)cc1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-11-3-5-12(6-4-11)17-8-7-16-10(2)15/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyQCGOHJJRAUZLKI-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-hydroxyethylsulfanyl)phenyl]acetamide
CID 611088
2-(4-bromophenyl)sulfanylethyl acetate
CID 152673252
2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate
CID 3091140
N-[4-(2-sulfanylethylsulfanyl)phenyl]acetamide
CID 117033736
N-[4-(3-amino-3-methylbutyl)sulfanylphenyl]acetamide
CID 117032830
N-[4-[2-(2-chlorophenoxy)ethylsulfanyl]phenyl]acetamide
CID 8819472
N-(4-acetamidophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23889516
potassium 2-(4-acetamidophenyl)sulfanylacetate
CID 23700024
N-[4-(2-amino-3,3-dimethylbutyl)sulfanylphenyl]acetamide
CID 64649554
3-(4-acetamidophenyl)sulfonylpropyl acetate
CID 86188958
N-(4-acetamidophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635830
4-[(4-acetamidophenyl)sulfanylmethyl]benzamide
CID 27355031

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanylethyl acetate?
The IUPAC name of 2-(4-acetamidophenyl)sulfanylethyl acetate (CID 71349184) is 2-(4-acetamidophenyl)sulfanylethyl acetate.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanylethyl acetate?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanylethyl acetate is CC(=O)Nc1ccc(SCCOC(C)=O)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanylethyl acetate?
The InChIKey is QCGOHJJRAUZLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)13-11-3-5-12(6-4-11)17-8-7-16-10(2)15/h3-6H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-acetamidophenyl)sulfanylethyl acetate?
2-(4-acetamidophenyl)sulfanylethyl acetate has a molecular weight of 253.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanylethyl acetate is sourced from PubChem (CID 71349184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).