2-methyltridecane-2-thiol

• ChemBase ID: 111386
• Molecular Formular: C14H30S
• Molecular Mass: 230.453
• Monoisotopic Mass: 230.20682196
• SMILES: CCCCCCCCCCCC(C)(C)S
• Canonical SMILES: CCCCCCCCCCCC(S)(C)C
• InChI: InChI=1S/C14H30S/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h15H,4-13H2,1-3H3
• InChIKey: LMDDHLWHSDZGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyltridecane-2-thiol
• IUPAC Traditional name: 2-methyltridecane-2-thiol
• Synonyms: tert-TETRADECYL MERCAPTAN TECHNICAL GRADE

Database IDs

• CAS Number: 28983-37-1
• PubChem SID: 162103080
• PubChem CID: 21493711

CALCULATED PROPERTIES

• Acid pKa: 9.990111
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 6.1028233
• LogD (pH = 7.4): 6.1018023
• Log P: 6.1028366
• Molar Refractivity: 74.1269 cm^3
• Polarizability: 29.638266 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 176-180°C

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05218964

MP Biomedicals Rare Chemical collection