1-[2-(4-isothiocyanatophenyl)ethyl]-4-[(1s,4r)-4-hexylcyclohexyl]benzene

• ChemBase ID: 137806
• Molecular Formular: C27H35NS
• Molecular Mass: 405.6385
• Monoisotopic Mass: 405.24902113
• SMILES: CCCCCC[C@H]1CC[C@@H](CC1)c1ccc(cc1)CCc1ccc(cc1)N=C=S
• Canonical SMILES: CCCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)CCc1ccc(cc1)N=C=S
• InChI: InChI=1S/C27H35NS/c1-2-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28-21-29/h11-14,17-20,22,25H,2-10,15-16H2,1H3/t22-,25-
• InChIKey: GFLJBHDKHDTGGY-RZFKFIIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-isothiocyanatophenyl)ethyl]-4-[(1s,4r)-4-hexylcyclohexyl]benzene
• IUPAC Traditional name: 1-[2-(4-isothiocyanatophenyl)ethyl]-4-[(1s,4r)-4-hexylcyclohexyl]benzene
• Synonyms: 1-(4-trans-Hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene; 1-(4-反-己基环己基)-4-[2-(4-异硫氰基苯基)乙基]苯

Database IDs

• CAS Number: 110499-95-1
• MDL Number: MFCD00134448
• PubChem SID: 24863215; 162232067
• PubChem CID: 3918405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.156283
• LogD (pH = 7.4): 10.156285
• Log P: 10.156285
• Molar Refractivity: 131.2043 cm^3
• Polarizability: 50.571285 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)5C6H10C6H4CH2CH2C6H4NCS