2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid

C10H9F3O2S — CID 91880981

IUPAC2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
SMILESCSc1cc(C(F)(F)F)ccc1CC(=O)O
InChIInChI=1S/C10H9F3O2S/c1-16-8-5-7(10(11,12)13)3-2-6(8)4-9(14)15/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyCFAUDMLCJMPGEO-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.05
Rot. Bonds3

About 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid

2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 91880981) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID91880981
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
SMILESCSc1cc(C(F)(F)F)ccc1CC(=O)O
InChIInChI=1S/C10H9F3O2S/c1-16-8-5-7(10(11,12)13)3-2-6(8)4-9(14)15/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyCFAUDMLCJMPGEO-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one
CID 166641037
[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanamine
CID 162349795
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 154500330
2-methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082
2-[2-(methoxymethyl)-5-(trifluoromethyl)phenyl]acetic acid
CID 91883910
2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134626810
2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
CID 91880877
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
CID 164891219

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid (CID 91880981) is 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid is CSc1cc(C(F)(F)F)ccc1CC(=O)O.
What is the InChIKey of 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is CFAUDMLCJMPGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-16-8-5-7(10(11,12)13)3-2-6(8)4-9(14)15/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid?
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 250.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 91880981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).