[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene

C27H42F2S — CID 101049660

IUPAC[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene
SMILESCCCCCC1CCC(C2CCC(CCC(F)C(F)Sc3ccccc3)CC2)CC1
InChIInChI=1S/C27H42F2S/c1-2-3-5-8-21-11-16-23(17-12-21)24-18-13-22(14-19-24)15-20-26(28)27(29)30-25-9-6-4-7-10-25/h4,6-7,9-10,21-24,26-27H,2-3,5,8,11-20H2,1H3
InChIKeyNRPQPEVKIADLHE-UHFFFAOYSA-N
MW436.70 g/mol
LogP9.39
Rot. Bonds11

About [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene

[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene (PubChem CID 101049660) has the molecular formula C27H42F2S and a molecular weight of 436.70 g/mol. Its IUPAC name is [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene.

Molecular Properties

Compound Name[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene
PubChem CID101049660
Molecular FormulaC27H42F2S
Molecular Weight436.70 g/mol
Exact Mass436.30
IUPAC Name[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene
SMILESCCCCCC1CCC(C2CCC(CCC(F)C(F)Sc3ccccc3)CC2)CC1
InChIInChI=1S/C27H42F2S/c1-2-3-5-8-21-11-16-23(17-12-21)24-18-13-22(14-19-24)15-20-26(28)27(29)30-25-9-6-4-7-10-25/h4,6-7,9-10,21-24,26-27H,2-3,5,8,11-20H2,1H3
InChIKeyNRPQPEVKIADLHE-UHFFFAOYSA-N
XLogP9.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 59.39
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

[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene
CID 134879335
[(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-pentylcyclohexyl)methoxysulfanylbenzene
CID 19993165
N-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]aniline
CID 158118284
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
4-(4-pentylcyclohexyl)butan-2-yloxybenzene
CID 70114949
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459

Frequently Asked Questions

What is the IUPAC name of [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene?
The IUPAC name of [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene (CID 101049660) is [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene.
What is the SMILES notation for [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene?
The canonical SMILES for [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene is CCCCCC1CCC(C2CCC(CCC(F)C(F)Sc3ccccc3)CC2)CC1.
What is the InChIKey of [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene?
The InChIKey is NRPQPEVKIADLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F2S/c1-2-3-5-8-21-11-16-23(17-12-21)24-18-13-22(14-19-24)15-20-26(28)27(29)30-25-9-6-4-7-10-25/h4,6-7,9-10,21-24,26-27H,2-3,5,8,11-20H2,1H3.
What are the key properties of [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene?
[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene has a molecular weight of 436.70 g/mol, XLogP of 9.39, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene is sourced from PubChem (CID 101049660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).