1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene

C16H15F3S — CID 123454793

IUPAC1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene
SMILESCSc1c(-c2cccc(C)c2C)cccc1C(F)(F)F
InChIInChI=1S/C16H15F3S/c1-10-6-4-7-12(11(10)2)13-8-5-9-14(15(13)20-3)16(17,18)19/h4-9H,1-3H3
InChIKeyXXWOJQATKJOFIN-UHFFFAOYSA-N
MW296.36 g/mol
LogP5.71
Rot. Bonds2

About 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene

1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene (PubChem CID 123454793) has the molecular formula C16H15F3S and a molecular weight of 296.36 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene
PubChem CID123454793
Molecular FormulaC16H15F3S
Molecular Weight296.36 g/mol
Exact Mass296.08
IUPAC Name1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene
SMILESCSc1c(-c2cccc(C)c2C)cccc1C(F)(F)F
InChIInChI=1S/C16H15F3S/c1-10-6-4-7-12(11(10)2)13-8-5-9-14(15(13)20-3)16(17,18)19/h4-9H,1-3H3
InChIKeyXXWOJQATKJOFIN-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.36
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-2-methyl-3-[2-(trifluoromethyl)phenyl]benzene
CID 134626767
1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene
CID 134620901
1,2-difluoro-3-(trifluoromethyl)benzene;propane;1,2,3-trimethylbenzene
CID 143472614
1,2-difluoro-3-[2-methyl-6-(trifluoromethyl)phenyl]benzene
CID 118843388
2-methyl-6-(trifluoromethyl)phenol
CID 14672062
1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene
CID 129042574
1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane
CID 165397677
1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 166640850
1-(2,2-difluoroethoxy)-2-methylsulfanyl-3-(trifluoromethyl)benzene
CID 156769036
1-(2,3-difluorophenyl)-3-fluoro-2-methyl-4-(trifluoromethyl)benzene
CID 157221283
1,3-difluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 118991852
2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol
CID 134639205

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene (CID 123454793) is 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene is CSc1c(-c2cccc(C)c2C)cccc1C(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene?
The InChIKey is XXWOJQATKJOFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3S/c1-10-6-4-7-12(11(10)2)13-8-5-9-14(15(13)20-3)16(17,18)19/h4-9H,1-3H3.
What are the key properties of 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene?
1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene has a molecular weight of 296.36 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 123454793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).