1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane

C12H20ClF3S — CID 116617373

IUPAC1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane
SMILESCCCC1CCC(Cl)C(CCSC(F)(F)F)C1
InChIInChI=1S/C12H20ClF3S/c1-2-3-9-4-5-11(13)10(8-9)6-7-17-12(14,15)16/h9-11H,2-8H2,1H3
InChIKeyCERRRQJFONYRML-UHFFFAOYSA-N
MW288.81 g/mol
LogP5.45
Rot. Bonds5

About 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane

1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane (PubChem CID 116617373) has the molecular formula C12H20ClF3S and a molecular weight of 288.81 g/mol. Its IUPAC name is 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane.

Molecular Properties

Compound Name1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane
PubChem CID116617373
Molecular FormulaC12H20ClF3S
Molecular Weight288.81 g/mol
Exact Mass288.09
IUPAC Name1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane
SMILESCCCC1CCC(Cl)C(CCSC(F)(F)F)C1
InChIInChI=1S/C12H20ClF3S/c1-2-3-9-4-5-11(13)10(8-9)6-7-17-12(14,15)16/h9-11H,2-8H2,1H3
InChIKeyCERRRQJFONYRML-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.81
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine
CID 116628199
1-chloro-2-(2-propoxyethyl)-4-propylcyclohexane
CID 106456004
N-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-amine
CID 116627222
4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene
CID 114857916
4-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 116616677
1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene
CID 65476334
2-[2-(trifluoromethylsulfanyl)ethyl]cyclobutan-1-amine
CID 116628122
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-1-amine
CID 116628168
1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene
CID 63461874
5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole
CID 112643835
[4-tert-butyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methanamine
CID 116628134
1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane
CID 106729101

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane?
The IUPAC name of 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane (CID 116617373) is 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane.
What is the SMILES notation for 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane?
The canonical SMILES for 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane is CCCC1CCC(Cl)C(CCSC(F)(F)F)C1.
What is the InChIKey of 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane?
The InChIKey is CERRRQJFONYRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF3S/c1-2-3-9-4-5-11(13)10(8-9)6-7-17-12(14,15)16/h9-11H,2-8H2,1H3.
What are the key properties of 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane?
1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane has a molecular weight of 288.81 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane is sourced from PubChem (CID 116617373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).