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

C28H38F2S — CID 18658989

IUPAC1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(CCc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H38F2S/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,2-11,16-17H2,1H3
InChIKeyWKQYHIZCWORPJX-UHFFFAOYSA-N
MW444.68 g/mol
LogP9.42
Rot. Bonds12

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

1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene (PubChem CID 18658989) has the molecular formula C28H38F2S and a molecular weight of 444.68 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene
PubChem CID18658989
Molecular FormulaC28H38F2S
Molecular Weight444.68 g/mol
Exact Mass444.27
IUPAC Name1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(CCc3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H38F2S/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,2-11,16-17H2,1H3
InChIKeyWKQYHIZCWORPJX-UHFFFAOYSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-(difluoromethoxy)-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 14765980
1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene
CID 88511829
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene (CID 18658989) is 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene is CCCCCCCC1CCC(c2ccc(CCc3ccc(SC(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene?
The InChIKey is WKQYHIZCWORPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2S/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,2-11,16-17H2,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene?
1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene has a molecular weight of 444.68 g/mol, XLogP of 9.42, 12 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]ethyl]benzene is sourced from PubChem (CID 18658989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).