[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene

C26H40F2S — CID 134879335

IUPAC[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene
SMILESCCCCC1CCC(C2CCC(CCC(F)C(F)Sc3ccccc3)CC2)CC1
InChIInChI=1S/C26H40F2S/c1-2-3-7-20-10-15-22(16-11-20)23-17-12-21(13-18-23)14-19-25(27)26(28)29-24-8-5-4-6-9-24/h4-6,8-9,20-23,25-26H,2-3,7,10-19H2,1H3
InChIKeyJOUJWNIDPIAXIJ-UHFFFAOYSA-N
MW422.67 g/mol
LogP9.00
Rot. Bonds10

About [4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene

[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene (PubChem CID 134879335) has the molecular formula C26H40F2S and a molecular weight of 422.67 g/mol. Its IUPAC name is [4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene.

Molecular Properties

Compound Name[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene
PubChem CID134879335
Molecular FormulaC26H40F2S
Molecular Weight422.67 g/mol
Exact Mass422.28
IUPAC Name[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene
SMILESCCCCC1CCC(C2CCC(CCC(F)C(F)Sc3ccccc3)CC2)CC1
InChIInChI=1S/C26H40F2S/c1-2-3-7-20-10-15-22(16-11-20)23-17-12-21(13-18-23)14-19-25(27)26(28)29-24-8-5-4-6-9-24/h4-6,8-9,20-23,25-26H,2-3,7,10-19H2,1H3
InChIKeyJOUJWNIDPIAXIJ-UHFFFAOYSA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.67
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene
CID 101049660
[(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene
CID 101049674
[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene
CID 134879724
[[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-fluoromethyl]benzene
CID 57319762
(4-butylcyclohexyl)methoxysulfanylbenzene
CID 19992943
4-(4-butylcyclohexyl)-1-phenylcyclohexan-1-ol
CID 141296456
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
2-(4-butylcyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
CID 67939380
[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
N-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]aniline
CID 158118284
(4-pentylcyclohexyl)methoxysulfanylbenzene
CID 19993165
[4-(4-butylcyclohexyl)-1-(difluoromethoxy)-2-fluorocyclohexyl]benzene
CID 67569252

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene?
The IUPAC name of [4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene (CID 134879335) is [4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene.
What is the SMILES notation for [4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene?
The canonical SMILES for [4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene is CCCCC1CCC(C2CCC(CCC(F)C(F)Sc3ccccc3)CC2)CC1.
What is the InChIKey of [4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene?
The InChIKey is JOUJWNIDPIAXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F2S/c1-2-3-7-20-10-15-22(16-11-20)23-17-12-21(13-18-23)14-19-25(27)26(28)29-24-8-5-4-6-9-24/h4-6,8-9,20-23,25-26H,2-3,7,10-19H2,1H3.
What are the key properties of [4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene?
[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene has a molecular weight of 422.67 g/mol, XLogP of 9.00, 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]-1,2-difluorobutyl]sulfanylbenzene is sourced from PubChem (CID 134879335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).