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

C27H32F2S — CID 67763329

IUPAC1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H32F2S/c1-2-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)30-27(28)29/h11-14,17-21,24,27H,2-6,9-10,15-16H2,1H3
InChIKeyPNPVRDUIMQCOKY-UHFFFAOYSA-N
MW426.62 g/mol
LogP8.65
Rot. Bonds8

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

1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 67763329) has the molecular formula C27H32F2S and a molecular weight of 426.62 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID67763329
Molecular FormulaC27H32F2S
Molecular Weight426.62 g/mol
Exact Mass426.22
IUPAC Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H32F2S/c1-2-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)30-27(28)29/h11-14,17-21,24,27H,2-6,9-10,15-16H2,1H3
InChIKeyPNPVRDUIMQCOKY-UHFFFAOYSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 58.65
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-hexylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene (CID 67763329) is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene is CCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is PNPVRDUIMQCOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2S/c1-2-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)30-27(28)29/h11-14,17-21,24,27H,2-6,9-10,15-16H2,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene?
1-(difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 426.62 g/mol, XLogP of 8.65, 8 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-hexylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 67763329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).