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

C30H38F2S — CID 67763222

IUPAC1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C30H38F2S/c1-2-3-4-5-6-7-8-9-24-12-18-27(19-13-24)28-20-14-25(15-21-28)10-11-26-16-22-29(23-17-26)33-30(31)32/h14-17,20-24,27,30H,2-9,12-13,18-19H2,1H3
InChIKeyLZSOBSDCYUKKJF-UHFFFAOYSA-N
MW468.70 g/mol
LogP9.82
Rot. Bonds11

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

1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 67763222) has the molecular formula C30H38F2S and a molecular weight of 468.70 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID67763222
Molecular FormulaC30H38F2S
Molecular Weight468.70 g/mol
Exact Mass468.27
IUPAC Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C30H38F2S/c1-2-3-4-5-6-7-8-9-24-12-18-27(19-13-24)28-20-14-25(15-21-28)10-11-26-16-22-29(23-17-26)33-30(31)32/h14-17,20-24,27,30H,2-9,12-13,18-19H2,1H3
InChIKeyLZSOBSDCYUKKJF-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 59.82
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-nonylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene (CID 67763222) is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene is CCCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is LZSOBSDCYUKKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2S/c1-2-3-4-5-6-7-8-9-24-12-18-27(19-13-24)28-20-14-25(15-21-28)10-11-26-16-22-29(23-17-26)33-30(31)32/h14-17,20-24,27,30H,2-9,12-13,18-19H2,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene?
1-(difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 468.70 g/mol, XLogP of 9.82, 11 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-nonylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 67763222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).