3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid

C10H9F3O2S — CID 2817407

IUPAC3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2S/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyZNKUIBPDLQBUGJ-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.27
Rot. Bonds4

About 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid

3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid (PubChem CID 2817407) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
PubChem CID2817407
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2S/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyZNKUIBPDLQBUGJ-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61011878
3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid
CID 57069785
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705
2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62822309
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]ethanol
CID 43417001
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid
CID 70203945
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid (CID 2817407) is 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid is O=C(O)CCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The InChIKey is ZNKUIBPDLQBUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15/h1-3,6H,4-5H2,(H,14,15).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid has a molecular weight of 250.24 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 2817407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).