2-(phenylsulfanyl)ethanimidamide hydrochloride

• ChemBase ID: 86653
• Molecular Formular: C8H11ClN2S
• Molecular Mass: 202.70434
• Monoisotopic Mass: 202.03314704
• SMILES: N=C(CSc1ccccc1)N.Cl
• Canonical SMILES: NC(=N)CSc1ccccc1.Cl
• InChI: InChI=1S/C8H10N2S.ClH/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
• InChIKey: CWDWDWQVZOWQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(phenylsulfanyl)ethanimidamide hydrochloride
• Synonyms: 2-(phenylsulfanyl)ethanimidamide hydrochloride; 2-(Phenylthio)ethanimidamide hydrochloride

Database IDs

• CAS Number: 84544-86-5
• MDL Number: MFCD00100031
• PubChem SID: 162073769
• PubChem CID: 2746028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3843001
• LogD (pH = 7.4): -1.3718764
• Log P: 1.030998
• Molar Refractivity: 59.4654 cm^3
• Polarizability: 18.923603 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 175-177°C
• Hydrophobicity(logP): 0.916

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%