1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene

C9H9F3OS — CID 170999451

IUPAC1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene
SMILESCSc1ccc(C)c(OC(F)(F)F)c1
InChIInChI=1S/C9H9F3OS/c1-6-3-4-7(14-2)5-8(6)13-9(10,11)12/h3-5H,1-2H3
InChIKeyWPBGSBLYOOVRCB-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.62
Rot. Bonds2

About 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene

1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene (PubChem CID 170999451) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene
PubChem CID170999451
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene
SMILESCSc1ccc(C)c(OC(F)(F)F)c1
InChIInChI=1S/C9H9F3OS/c1-6-3-4-7(14-2)5-8(6)13-9(10,11)12/h3-5H,1-2H3
InChIKeyWPBGSBLYOOVRCB-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 123833545
4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene
CID 170999546
1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170998648
1-methoxy-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999445
[4-methylsulfanyl-2-(trifluoromethoxy)phenyl]hydrazine
CID 151368533
4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene
CID 90224248
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
2-fluoro-1-methyl-4-methylsulfanylbenzene
CID 53414492
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene
CID 12040597
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
1,3-dimethyl-2,4-bis(trifluoromethoxy)benzene
CID 173196133
1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
CID 91260883

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene (CID 170999451) is 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene is CSc1ccc(C)c(OC(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene?
The InChIKey is WPBGSBLYOOVRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-6-3-4-7(14-2)5-8(6)13-9(10,11)12/h3-5H,1-2H3.
What are the key properties of 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene?
1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene has a molecular weight of 222.23 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 170999451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).