[(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene

C25H38F2S — CID 101049674

IUPAC[(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene
SMILESCCCCCC1CCC(C2CCC([C@@H](F)[C@@H](F)Sc3ccccc3)CC2)CC1
InChIInChI=1S/C25H38F2S/c1-2-3-5-8-19-11-13-20(14-12-19)21-15-17-22(18-16-21)24(26)25(27)28-23-9-6-4-7-10-23/h4,6-7,9-10,19-22,24-25H,2-3,5,8,11-18H2,1H3/t19?,20?,21?,22?,24-,25+/m1/s1
InChIKeyKQGABPHPZZDPCA-WDSKVTLASA-N
MW408.64 g/mol
LogP8.61
Rot. Bonds9

About [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene

[(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene (PubChem CID 101049674) has the molecular formula C25H38F2S and a molecular weight of 408.64 g/mol. Its IUPAC name is [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene
PubChem CID101049674
Molecular FormulaC25H38F2S
Molecular Weight408.64 g/mol
Exact Mass408.27
IUPAC Name[(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene
SMILESCCCCCC1CCC(C2CCC([C@@H](F)[C@@H](F)Sc3ccccc3)CC2)CC1
InChIInChI=1S/C25H38F2S/c1-2-3-5-8-19-11-13-20(14-12-19)21-15-17-22(18-16-21)24(26)25(27)28-23-9-6-4-7-10-23/h4,6-7,9-10,19-22,24-25H,2-3,5,8,11-18H2,1H3/t19?,20?,21?,22?,24-,25+/m1/s1
InChIKeyKQGABPHPZZDPCA-WDSKVTLASA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.64
LogP ≤ 58.61
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

[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene
CID 101049660
[4-[4-(4-butylcyclohexyl)cyclohexyl]-1,2-difluorobutyl]sulfanylbenzene
CID 134879335
[[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-fluoromethyl]benzene
CID 57319762
[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorobutyl]sulfanylbenzene
CID 134879724
1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane
CID 18659068
1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 22375166
(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
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene?
The IUPAC name of [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene (CID 101049674) is [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene.
What is the SMILES notation for [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene?
The canonical SMILES for [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene is CCCCCC1CCC(C2CCC([C@@H](F)[C@@H](F)Sc3ccccc3)CC2)CC1.
What is the InChIKey of [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene?
The InChIKey is KQGABPHPZZDPCA-WDSKVTLASA-N. The full InChI is InChI=1S/C25H38F2S/c1-2-3-5-8-19-11-13-20(14-12-19)21-15-17-22(18-16-21)24(26)25(27)28-23-9-6-4-7-10-23/h4,6-7,9-10,19-22,24-25H,2-3,5,8,11-18H2,1H3/t19?,20?,21?,22?,24-,25+/m1/s1.
What are the key properties of [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene?
[(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene has a molecular weight of 408.64 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene is sourced from PubChem (CID 101049674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).