5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene

C15H12F4OS — CID 59378212

IUPAC5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene
SMILESCOc1c(SC)cc(F)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F4OS/c1-20-14-11(7-9(16)8-13(14)21-2)10-5-3-4-6-12(10)15(17,18)19/h3-8H,1-2H3
InChIKeyABPFALNZFDYTQI-UHFFFAOYSA-N
MW316.32 g/mol
LogP5.24
Rot. Bonds3

About 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene

5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene (PubChem CID 59378212) has the molecular formula C15H12F4OS and a molecular weight of 316.32 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene
PubChem CID59378212
Molecular FormulaC15H12F4OS
Molecular Weight316.32 g/mol
Exact Mass316.05
IUPAC Name5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene
SMILESCOc1c(SC)cc(F)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F4OS/c1-20-14-11(7-9(16)8-13(14)21-2)10-5-3-4-6-12(10)15(17,18)19/h3-8H,1-2H3
InChIKeyABPFALNZFDYTQI-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.32
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]-2-(trifluoromethyl)benzene
CID 72188767
1-(Fluoromethoxy)-2-(4-methylsulfinylphenyl)benzene
CID 137364059
imino-(2-methoxyphenyl)-oxo-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-lambda6-sulfane
CID 178317195
4'-Methylsulfanyl-4-(trifluoromethoxy)biphenyl
CID 134628507
2-Methyl-4-(trifluoromethylthio)anisole
CID 117035916
1-(Phenylsulfanylmethoxy)-2-(trifluoromethyl)benzene
CID 177850354
2-(Difluoromethoxy)-1-methyl-3-methylsulfonylbenzene
CID 18940337
2-Fluorophenyl 2-methoxy-3-(1-chloroethyl)phenyl thioether
CID 20513414
2-[2-Methoxy-3-(2-fluorophenylthio)phenyl]propionitrile
CID 20513496
1-Methoxy-2-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 22761249
2-Methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene
CID 54310236
4-[(4-Fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene
CID 58020081

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene (CID 59378212) is 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene is COc1c(SC)cc(F)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene?
The InChIKey is ABPFALNZFDYTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4OS/c1-20-14-11(7-9(16)8-13(14)21-2)10-5-3-4-6-12(10)15(17,18)19/h3-8H,1-2H3.
What are the key properties of 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene?
5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene has a molecular weight of 316.32 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 59378212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).