1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane

C9H15F3S — CID 130891059

IUPAC1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
SMILESCC1CCCC(SCC(F)(F)F)C1
InChIInChI=1S/C9H15F3S/c1-7-3-2-4-8(5-7)13-6-9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyPJLUTZSYICFEIS-UHFFFAOYSA-N
MW212.28 g/mol
LogP3.86
Rot. Bonds2

About 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane

1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane (PubChem CID 130891059) has the molecular formula C9H15F3S and a molecular weight of 212.28 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
PubChem CID130891059
Molecular FormulaC9H15F3S
Molecular Weight212.28 g/mol
Exact Mass212.08
IUPAC Name1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
SMILESCC1CCCC(SCC(F)(F)F)C1
InChIInChI=1S/C9H15F3S/c1-7-3-2-4-8(5-7)13-6-9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyPJLUTZSYICFEIS-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,2-trifluoroethylsulfanylcyclopentane
CID 130682708
1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane
CID 65000897
2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid
CID 55111510
1-[(E)-3-chloroprop-2-enyl]sulfanyl-3-methylcyclohexane
CID 131233090
ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
CID 62722466
1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-3-methylcyclohexane
CID 65016282
N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine
CID 62720497
3-(3-methylcyclohexyl)sulfanylpropane-1,2-diol
CID 79683415
5-(3-methylcyclohexyl)sulfanylpentan-1-amine
CID 62721729
1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane
CID 65014003
N-methyl-3-(3-methylcyclohexyl)sulfanylpropan-1-amine
CID 62720477
2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanamide
CID 63921241

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane (CID 130891059) is 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane is CC1CCCC(SCC(F)(F)F)C1.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane?
The InChIKey is PJLUTZSYICFEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3S/c1-7-3-2-4-8(5-7)13-6-9(10,11)12/h7-8H,2-6H2,1H3.
What are the key properties of 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane?
1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane has a molecular weight of 212.28 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane is sourced from PubChem (CID 130891059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).