2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid

C11H9F3O2S2 — CID 54436497

IUPAC2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid
SMILESO=C(O)CSC(=S)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O2S2/c12-11(13,14)8-3-1-2-7(4-8)5-10(17)18-6-9(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeyWLCQLEUPZSRSOG-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.39
Rot. Bonds4

About 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid

2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid (PubChem CID 54436497) has the molecular formula C11H9F3O2S2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid
PubChem CID54436497
Molecular FormulaC11H9F3O2S2
Molecular Weight294.32 g/mol
Exact Mass294.00
IUPAC Name2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid
SMILESO=C(O)CSC(=S)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O2S2/c12-11(13,14)8-3-1-2-7(4-8)5-10(17)18-6-9(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeyWLCQLEUPZSRSOG-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
3-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 60988760
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
N-(1-hydroxypropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 43418851
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
N-(4-anilinophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 161345978
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
2-[[3-(trifluoromethyl)phenyl]methoxyamino]acetic acid
CID 141259351
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid (CID 54436497) is 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid is O=C(O)CSC(=S)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid?
The InChIKey is WLCQLEUPZSRSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2S2/c12-11(13,14)8-3-1-2-7(4-8)5-10(17)18-6-9(15)16/h1-4H,5-6H2,(H,15,16).
What are the key properties of 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid?
2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid has a molecular weight of 294.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid is sourced from PubChem (CID 54436497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).