2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene

C15H17F3S — CID 71025198

IUPAC2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene
SMILESCSc1ccc(C2=CCC(C(F)(F)F)CC2)cc1C
InChIInChI=1S/C15H17F3S/c1-10-9-12(5-8-14(10)19-2)11-3-6-13(7-4-11)15(16,17)18/h3,5,8-9,13H,4,6-7H2,1-2H3
InChIKeySAPFEJLLUZOKDA-UHFFFAOYSA-N
MW286.36 g/mol
LogP5.46
Rot. Bonds2

About 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene

2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene (PubChem CID 71025198) has the molecular formula C15H17F3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene
PubChem CID71025198
Molecular FormulaC15H17F3S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene
SMILESCSc1ccc(C2=CCC(C(F)(F)F)CC2)cc1C
InChIInChI=1S/C15H17F3S/c1-10-9-12(5-8-14(10)19-2)11-3-6-13(7-4-11)15(16,17)18/h3,5,8-9,13H,4,6-7H2,1-2H3
InChIKeySAPFEJLLUZOKDA-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.36
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene?
The IUPAC name of 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene (CID 71025198) is 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene is CSc1ccc(C2=CCC(C(F)(F)F)CC2)cc1C.
What is the InChIKey of 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene?
The InChIKey is SAPFEJLLUZOKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3S/c1-10-9-12(5-8-14(10)19-2)11-3-6-13(7-4-11)15(16,17)18/h3,5,8-9,13H,4,6-7H2,1-2H3.
What are the key properties of 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene?
2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene has a molecular weight of 286.36 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 71025198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).