[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene

C26H41FS — CID 134879724

IUPAC[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene
SMILESCCCCC1CCC(C2CCC(CCC(F)CSc3ccccc3)CC2)CC1
InChIInChI=1S/C26H41FS/c1-2-3-7-21-10-15-23(16-11-21)24-17-12-22(13-18-24)14-19-25(27)20-28-26-8-5-4-6-9-26/h4-6,8-9,21-25H,2-3,7,10-20H2,1H3
InChIKeyQSKQPGRXDZWKQI-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.70
Rot. Bonds10

About [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene

[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene (PubChem CID 134879724) has the molecular formula C26H41FS and a molecular weight of 404.68 g/mol. Its IUPAC name is [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene.

Molecular Properties

Compound Name[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene
PubChem CID134879724
Molecular FormulaC26H41FS
Molecular Weight404.68 g/mol
Exact Mass404.29
IUPAC Name[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene
SMILESCCCCC1CCC(C2CCC(CCC(F)CSc3ccccc3)CC2)CC1
InChIInChI=1S/C26H41FS/c1-2-3-7-21-10-15-23(16-11-21)24-17-12-22(13-18-24)14-19-25(27)20-28-26-8-5-4-6-9-26/h4-6,8-9,21-25H,2-3,7,10-20H2,1H3
InChIKeyQSKQPGRXDZWKQI-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene
CID 134879335
[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene
CID 101049660
[[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-fluoromethyl]benzene
CID 57319762
[(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene
CID 101049674
[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
(4-butylcyclohexyl)methoxysulfanylbenzene
CID 19992943
2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
CID 67939380
4-(4-butylcyclohexyl)-1-phenylcyclohexan-1-ol
CID 141296456
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 22375166
2-bromohexylsulfanylbenzene
CID 15892245
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene?
The IUPAC name of [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene (CID 134879724) is [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene.
What is the SMILES notation for [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene?
The canonical SMILES for [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene is CCCCC1CCC(C2CCC(CCC(F)CSc3ccccc3)CC2)CC1.
What is the InChIKey of [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene?
The InChIKey is QSKQPGRXDZWKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41FS/c1-2-3-7-21-10-15-23(16-11-21)24-17-12-22(13-18-24)14-19-25(27)20-28-26-8-5-4-6-9-26/h4-6,8-9,21-25H,2-3,7,10-20H2,1H3.
What are the key properties of [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene?
[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene has a molecular weight of 404.68 g/mol, XLogP of 8.70, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene is sourced from PubChem (CID 134879724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).