1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene

C22H31F3S — CID 14816968

IUPAC1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene
SMILESCCCC1CCC(C2CCC(c3ccc(SC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C22H31F3S/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25/h12-19H,2-11H2,1H3
InChIKeyGQPFMJXBFSALQR-UHFFFAOYSA-N
MW384.55 g/mol
LogP8.18
Rot. Bonds5

About 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene

1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene (PubChem CID 14816968) has the molecular formula C22H31F3S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene
PubChem CID14816968
Molecular FormulaC22H31F3S
Molecular Weight384.55 g/mol
Exact Mass384.21
IUPAC Name1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene
SMILESCCCC1CCC(C2CCC(c3ccc(SC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C22H31F3S/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25/h12-19H,2-11H2,1H3
InChIKeyGQPFMJXBFSALQR-UHFFFAOYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(Trifluoromethylthio)toluene
CID 2777908
4-Biphenylyl phenyl sulfide
CID 4387159
4-tert-Butyldiphenyl sulfide
CID 11413822
(4'-Fluorobiphenyl-4-yl)(methyl)sulfane
CID 16086871
4-Difluoromethylsulfanyl-4'-propyl-biphenyl
CID 19436207
1-Difluoromethylsulfanyl-4-(4-pentyl-cyclohexyl)-benzene
CID 19436550
(4-Cyclohexylphenyl)diphenylsulfonium
CID 21863739
p-(Trifluoromethyl)phenyl p-tolyl sulfide
CID 10707001
2-(Trifluoromethylthio)biphenyl
CID 10923065
1-Tert-butyl-4-(trifluoromethyl)thiobenzene
CID 12834436
beta,beta-Difluoro-4-(methylthio)styrene
CID 102110854
1-(Methylsulfanyl)-4-(propan-2-yl)benzene
CID 252314

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene (CID 14816968) is 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene is CCCC1CCC(C2CCC(c3ccc(SC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is GQPFMJXBFSALQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3S/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25/h12-19H,2-11H2,1H3.
What are the key properties of 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene?
1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 384.55 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 14816968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).