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

C28H34F2S — CID 67763226

IUPAC1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H34F2S/c1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)31-28(29)30/h12-15,18-22,25,28H,2-7,10-11,16-17H2,1H3
InChIKeyWNNYZGCCHVYIQG-UHFFFAOYSA-N
MW440.64 g/mol
LogP9.04
Rot. Bonds9

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

1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 67763226) has the molecular formula C28H34F2S and a molecular weight of 440.64 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID67763226
Molecular FormulaC28H34F2S
Molecular Weight440.64 g/mol
Exact Mass440.23
IUPAC Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H34F2S/c1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)31-28(29)30/h12-15,18-22,25,28H,2-7,10-11,16-17H2,1H3
InChIKeyWNNYZGCCHVYIQG-UHFFFAOYSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 59.04
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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Related Compounds

4-Difluoromethylsulfanyl-4'-propyl-biphenyl
CID 19436207
1-Difluoromethylsulfanyl-4-(4-pentyl-cyclohexyl)-benzene
CID 19436550
4-(Difluoromethylthio)biphenyl
CID 18786407
4-Trifluoromethylsulfanyl-biphenyl
CID 19601797
4-[(Difluoromethyl)sulfanyl]-4'-(4-pentylcyclohexyl)biphenyl
CID 2836720
4-Pentyl-4'-[(trifluoromethyl)sulfanyl]-1,1'-biphenyl
CID 14816967
4'-Propyl-4-(4-trifluoromethylsulfanyl-phenyl)-bicyclohexyl
CID 14816968
1-[(E)-2-fluoro-2-phenylsulfanylethenyl]-4-phenylbenzene
CID 15156795
4-[2-Fluoro-2-(phenylthio)ethenyl]-1,1'-biphenyl
CID 85685764
1-(1-Fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene
CID 86194214
1,2-Difluoro-4-[4-[4-(3-fluoro-4-phenylsulfanylbutyl)cyclohexyl]cyclohexyl]benzene
CID 101049652
4'-(4-Pentyl-cyclohexyl)-4-(trifluoro-methanesulfinyl)-biphenyl
CID 129657980

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene (CID 67763226) is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene is CCCCCCCC1CCC(c2ccc(C#Cc3ccc(SC(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is WNNYZGCCHVYIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2S/c1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)31-28(29)30/h12-15,18-22,25,28H,2-7,10-11,16-17H2,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene?
1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 440.64 g/mol, XLogP of 9.04, 9 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-heptylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 67763226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).