1-methylsulfanyl-4-(trifluoromethyl)cyclohexene

C8H11F3S — CID 134474834

IUPAC1-methylsulfanyl-4-(trifluoromethyl)cyclohexene
SMILESCSC1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H11F3S/c1-12-7-4-2-6(3-5-7)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyIGKRJPPUMVXLIZ-UHFFFAOYSA-N
MW196.24 g/mol
LogP3.60
Rot. Bonds1

About 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene

1-methylsulfanyl-4-(trifluoromethyl)cyclohexene (PubChem CID 134474834) has the molecular formula C8H11F3S and a molecular weight of 196.24 g/mol. Its IUPAC name is 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name1-methylsulfanyl-4-(trifluoromethyl)cyclohexene
PubChem CID134474834
Molecular FormulaC8H11F3S
Molecular Weight196.24 g/mol
Exact Mass196.05
IUPAC Name1-methylsulfanyl-4-(trifluoromethyl)cyclohexene
SMILESCSC1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H11F3S/c1-12-7-4-2-6(3-5-7)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyIGKRJPPUMVXLIZ-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Ethyl-1,4-difluoro-2-methylsulfanylcyclohexa-1,3-diene
CID 68202626
3-(Difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene
CID 123833213
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
5-Methyl-2-(1,1,1-trifluoropropan-2-yl)-2,3-dihydrothiophene
CID 147361574
[5-(1,1-Difluoroethyl)cyclohepten-1-yl]-difluoro-methyl-lambda4-sulfane
CID 156532344
4,4-Difluoro-1-methylsulfanylcyclohexene
CID 162616887
3-Fluoro-6-(methylsulfanylmethyl)cyclohexene
CID 163608875
(3S)-2,3,5,6-tetrafluoro-3,4-dimethyl-1-methylsulfanylcyclohexene
CID 163896553
1-Ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane
CID 163917748
3-Methyl-5-methylsulfanyl-1-(trifluoromethyl)cyclopentene
CID 166769025
1-Methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 166786201
5-(Difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene
CID 173055684

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene?
The IUPAC name of 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene (CID 134474834) is 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene?
The canonical SMILES for 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene is CSC1=CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene?
The InChIKey is IGKRJPPUMVXLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3S/c1-12-7-4-2-6(3-5-7)8(9,10)11/h4,6H,2-3,5H2,1H3.
What are the key properties of 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene?
1-methylsulfanyl-4-(trifluoromethyl)cyclohexene has a molecular weight of 196.24 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 134474834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).