{[(hexylsulfanyl)methyl]sulfanyl}methanimidamide hydrochloride

• ChemBase ID: 112614
• Molecular Formular: C8H19ClN2S2
• Molecular Mass: 242.83286
• Monoisotopic Mass: 242.0678183
• SMILES: Cl.CCCCCCSCSC(=N)N
• Canonical SMILES: CCCCCCSCSC(=N)N.Cl
• InChI: InChI=1S/C8H18N2S2.ClH/c1-2-3-4-5-6-11-7-12-8(9)10;/h2-7H2,1H3,(H3,9,10);1H
• InChIKey: NHYQMYPGOOMPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(hexylsulfanyl)methyl]sulfanyl}methanimidamide hydrochloride
• IUPAC Traditional name: [(hexylsulfanyl)methyl]sulfanylmethanimidamide hydrochloride
• Synonyms: S-(n-HEXYLTHIOMETHYL)ISOTHIURONIUM HYDROCHLORIDE

Database IDs

• PubChem SID: 162106733
• PubChem CID: 3056808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.70210284
• LogD (pH = 7.4): 0.7877
• Log P: 3.1163526
• Molar Refractivity: 70.2199 cm^3
• Polarizability: 23.480152 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224911

MP Biomedicals Rare Chemical collection