1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene

C16H12F6O2S — CID 175290458

IUPAC1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene
SMILESCc1cccc(OC(F)(F)F)c1Sc1c(C)cccc1OC(F)(F)F
InChIInChI=1S/C16H12F6O2S/c1-9-5-3-7-11(23-15(17,18)19)13(9)25-14-10(2)6-4-8-12(14)24-16(20,21)22/h3-8H,1-2H3
InChIKeyAIBKFWFROLVXRO-UHFFFAOYSA-N
MW382.33 g/mol
LogP6.25
Rot. Bonds4

About 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene

1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene (PubChem CID 175290458) has the molecular formula C16H12F6O2S and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene
PubChem CID175290458
Molecular FormulaC16H12F6O2S
Molecular Weight382.33 g/mol
Exact Mass382.05
IUPAC Name1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene
SMILESCc1cccc(OC(F)(F)F)c1Sc1c(C)cccc1OC(F)(F)F
InChIInChI=1S/C16H12F6O2S/c1-9-5-3-7-11(23-15(17,18)19)13(9)25-14-10(2)6-4-8-12(14)24-16(20,21)22/h3-8H,1-2H3
InChIKeyAIBKFWFROLVXRO-UHFFFAOYSA-N
XLogP6.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
ethane;1-methyl-8-(trifluoromethoxy)naphthalene
CID 156747835
1-(2-methylphenyl)-1-[2-(trifluoromethoxy)phenyl]ethanol
CID 62787433
2-(4-methylphenyl)-1,3-bis(trifluoromethoxy)benzene
CID 87191314
1-ethoxy-3-methyl-2-(trifluoromethoxy)benzene
CID 118269087
1,8-bis(trifluoromethoxy)naphthalene
CID 118813409
1-(difluoromethyl)-3-methyl-2-(trifluoromethoxy)benzene
CID 134622447
2-fluoro-1-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethoxy)benzene
CID 118333609
1-methyl-3-propoxy-2-(trifluoromethoxy)benzene
CID 118268763
1-(2-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 60699442
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
N-[(2,3-dimethylphenyl)methyl]-2-(trifluoromethoxy)aniline
CID 63422368

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene (CID 175290458) is 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene is Cc1cccc(OC(F)(F)F)c1Sc1c(C)cccc1OC(F)(F)F.
What is the InChIKey of 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene?
The InChIKey is AIBKFWFROLVXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O2S/c1-9-5-3-7-11(23-15(17,18)19)13(9)25-14-10(2)6-4-8-12(14)24-16(20,21)22/h3-8H,1-2H3.
What are the key properties of 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene?
1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene has a molecular weight of 382.33 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-6-(trifluoromethoxy)phenyl]sulfanyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 175290458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).