1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene

C29H36F2S — CID 67763530

IUPAC1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H36F2S/c1-2-3-4-5-6-7-8-23-11-17-26(18-12-23)27-19-13-24(14-20-27)9-10-25-15-21-28(22-16-25)32-29(30)31/h13-16,19-23,26,29H,2-8,11-12,17-18H2,1H3
InChIKeyRNOBKHWWJZOBKB-UHFFFAOYSA-N
MW454.67 g/mol
LogP9.43
Rot. Bonds10

About 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene

1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 67763530) has the molecular formula C29H36F2S and a molecular weight of 454.67 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID67763530
Molecular FormulaC29H36F2S
Molecular Weight454.67 g/mol
Exact Mass454.25
IUPAC Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H36F2S/c1-2-3-4-5-6-7-8-23-11-17-26(18-12-23)27-19-13-24(14-20-27)9-10-25-15-21-28(22-16-25)32-29(30)31/h13-16,19-23,26,29H,2-8,11-12,17-18H2,1H3
InChIKeyRNOBKHWWJZOBKB-UHFFFAOYSA-N
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene (CID 67763530) is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene is CCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is RNOBKHWWJZOBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2S/c1-2-3-4-5-6-7-8-23-11-17-26(18-12-23)27-19-13-24(14-20-27)9-10-25-15-21-28(22-16-25)32-29(30)31/h13-16,19-23,26,29H,2-8,11-12,17-18H2,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene?
1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 454.67 g/mol, XLogP of 9.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 67763530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).