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

C9H6F6OS — CID 170999546

IUPAC4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene
SMILESCSc1ccc(C(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C9H6F6OS/c1-17-5-2-3-6(8(10,11)12)7(4-5)16-9(13,14)15/h2-4H,1H3
InChIKeySEYYAVCVRWUZRC-UHFFFAOYSA-N
MW276.20 g/mol
LogP4.33
Rot. Bonds2

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

4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene (PubChem CID 170999546) has the molecular formula C9H6F6OS and a molecular weight of 276.20 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene
PubChem CID170999546
Molecular FormulaC9H6F6OS
Molecular Weight276.20 g/mol
Exact Mass276.00
IUPAC Name4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene
SMILESCSc1ccc(C(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C9H6F6OS/c1-17-5-2-3-6(8(10,11)12)7(4-5)16-9(13,14)15/h2-4H,1H3
InChIKeySEYYAVCVRWUZRC-UHFFFAOYSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoro-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 123833545
1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999451
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
5-methylsulfanyl-2-(trifluoromethyl)aniline
CID 91881222
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene
CID 12040597
1-bromo-2-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171033015
2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
CID 119024432
1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene
CID 118847326
2-fluoro-1-methyl-3-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 146293235
4-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63647439

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene?
The IUPAC name of 4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene (CID 170999546) is 4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene is CSc1ccc(C(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene?
The InChIKey is SEYYAVCVRWUZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6OS/c1-17-5-2-3-6(8(10,11)12)7(4-5)16-9(13,14)15/h2-4H,1H3.
What are the key properties of 4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene?
4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene has a molecular weight of 276.20 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 170999546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).