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

C31H40F2S — CID 67763333

IUPAC1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C31H40F2S/c1-2-3-4-5-6-7-8-9-10-25-13-19-28(20-14-25)29-21-15-26(16-22-29)11-12-27-17-23-30(24-18-27)34-31(32)33/h15-18,21-25,28,31H,2-10,13-14,19-20H2,1H3
InChIKeyFVGNAACEAYURAX-UHFFFAOYSA-N
MW482.72 g/mol
LogP10.21
Rot. Bonds12

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

1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene (PubChem CID 67763333) has the molecular formula C31H40F2S and a molecular weight of 482.72 g/mol. Its IUPAC name is 1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene
PubChem CID67763333
Molecular FormulaC31H40F2S
Molecular Weight482.72 g/mol
Exact Mass482.28
IUPAC Name1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C31H40F2S/c1-2-3-4-5-6-7-8-9-10-25-13-19-28(20-14-25)29-21-15-26(16-22-29)11-12-27-17-23-30(24-18-27)34-31(32)33/h15-18,21-25,28,31H,2-10,13-14,19-20H2,1H3
InChIKeyFVGNAACEAYURAX-UHFFFAOYSA-N
XLogP10.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 510.21
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-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene (CID 67763333) is 1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene is CCCCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene?
The InChIKey is FVGNAACEAYURAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2S/c1-2-3-4-5-6-7-8-9-10-25-13-19-28(20-14-25)29-21-15-26(16-22-29)11-12-27-17-23-30(24-18-27)34-31(32)33/h15-18,21-25,28,31H,2-10,13-14,19-20H2,1H3.
What are the key properties of 1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene?
1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene has a molecular weight of 482.72 g/mol, XLogP of 10.21, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 67763333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).