1-{2-[(1r,4r)-4-(4-isothiocyanatophenyl)cyclohexyl]ethyl}-4-[(1s,4r)-4-heptylcyclohexyl]benzene

• ChemBase ID: 138359
• Molecular Formular: C34H47NS
• Molecular Mass: 501.80868
• Monoisotopic Mass: 501.34292151
• SMILES: CCCCCCC[C@H]1CC[C@@H](CC1)c1ccc(cc1)CC[C@H]1CC[C@@H](CC1)c1ccc(cc1)N=C=S
• Canonical SMILES: CCCCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)CC[C@@H]1CC[C@H](CC1)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C34H47NS/c1-2-3-4-5-6-7-27-10-16-30(17-11-27)31-18-12-28(13-19-31)8-9-29-14-20-32(21-15-29)33-22-24-34(25-23-33)35-26-36/h12-13,18-19,22-25,27,29-30,32H,2-11,14-17,20-21H2,1H3/t27-,29-,30-,32-
• InChIKey: GBOGSORKZCCKOJ-OPDLBQQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1r,4r)-4-(4-isothiocyanatophenyl)cyclohexyl]ethyl}-4-[(1s,4r)-4-heptylcyclohexyl]benzene
• IUPAC Traditional name: 1-{2-[(1r,4r)-4-(4-isothiocyanatophenyl)cyclohexyl]ethyl}-4-[(1s,4r)-4-heptylcyclohexyl]benzene
• Synonyms: 1-[4-(trans-4-Heptylcyclohexyl)phenyl]-2-[trans-4-(4-isothiocyanatophenyl)cyclohexyl]ethane; 1-[4-(反-4-庚基环己基)苯基]-2-[反-4-(4-异硫氰基苯)环己基]乙烷

Database IDs

• CAS Number: 117736-18-2
• MDL Number: MFCD00075546
• PubChem SID: 162232615; 24863053
• PubChem CID: 3637312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.489439
• LogD (pH = 7.4): 12.489441
• Log P: 12.489441
• Molar Refractivity: 161.5043 cm^3
• Polarizability: 62.75555 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 12
• 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: 99%
• Linear Formula: CH3(CH2)6C6H10C6H4CH2CH2C6H10C6H4NCS

DETAILS

Sigma Aldrich - 370045

Packaging
1 g in glass bottle