1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene

C24H30F2S — CID 2836720

IUPAC1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H30F2S/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)27-24(25)26/h10-19,24H,2-9H2,1H3
InChIKeyQWRYBBZUENVOIJ-UHFFFAOYSA-N
MW388.57 g/mol
LogP8.52
Rot. Bonds8

About 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene

1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 2836720) has the molecular formula C24H30F2S and a molecular weight of 388.57 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID2836720
Molecular FormulaC24H30F2S
Molecular Weight388.57 g/mol
Exact Mass388.20
IUPAC Name1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(SC(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H30F2S/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)27-24(25)26/h10-19,24H,2-9H2,1H3
InChIKeyQWRYBBZUENVOIJ-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 58.52
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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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 2836720) is 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(SC(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is QWRYBBZUENVOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2S/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)27-24(25)26/h10-19,24H,2-9H2,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 388.57 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 2836720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).