N-(4-sulfanylphenyl)acetamide

• ChemBase ID: 74276
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: Sc1ccc(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S
• InChI: InChI=1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
• InChIKey: AYEQJLOHMLYKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-sulfanylphenyl)acetamide
• IUPAC Traditional name: N-(4-sulfanylphenyl)acetamide
• Synonyms: 4′-Mercaptoacetanilide; 4-Acetamidothiophenol; N-(4-sulfanylphenyl)acetamide; 4'-Mercaptoacetanilide; p-ACETAMINOTHIOPHENOL; N-(4-Sulphanylphenyl)acetamide; 4-Acetamidothiophenol; 4'-Thioacetanilide 95%; 对乙酰氨基苯硫酚; 4-乙酰氨基苯硫酚; 4-乙酰胺基 噻酚

Database IDs

• CAS Number: 1126-81-4
• EC Number: 214-427-7
• MDL Number: MFCD00004848
• Beilstein Number: 907890
• PubChem SID: 24891214; 162039195
• PubChem CID: 70777

CALCULATED PROPERTIES

• Acid pKa: 6.2129426
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2304206
• LogD (pH = 7.4): 0.28745517
• Log P: 1.3041633
• Molar Refractivity: 48.9308 cm^3
• Polarizability: 18.244331 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-152°C; 147-153°C; 150 - 153°C; 150-153 °C(lit.)
• Hydrophobicity(logP): 1.554

Safety Information

• Storage Warning: Air Sensitive; Irritant/Stench/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90%; 95%; 98% (dry wt.), water <5%
• Linear Formula: CH3CONHC6H4SH

DETAILS

MP Biomedicals - 05208455

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A8201

Packaging
1 g in glass bottle