2-isothiocyanato-2,4,4-trimethylpentane

• ChemBase ID: 52007
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: CC(C)(C)CC(C)(C)N=C=S
• Canonical SMILES: S=C=NC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
• InChIKey: KUGHMFIBHMZICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-2,4,4-trimethylpentane
• IUPAC Traditional name: 2-isothiocyanato-2,4,4-trimethylpentane
• Synonyms: tert-Octyl isothiocyanate

Database IDs

• CAS Number: 17701-76-7
• MDL Number: MFCD00004817
• PubChem SID: 162056770
• PubChem CID: 87255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.677767
• LogD (pH = 7.4): 3.677767
• Log P: 3.677767
• Molar Refractivity: 53.2834 cm^3
• Polarizability: 21.221178 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.89

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%