(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C13H13F3O3S — CID 125468039

IUPAC(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(=O)SC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H13F3O3S/c1-8(17)20-7-10(12(18)19)6-9-2-4-11(5-3-9)13(14,15)16/h2-5,10H,6-7H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyVSOHCJNVUNHPAQ-JTQLQIEISA-N
MW306.31 g/mol
LogP3.23
Rot. Bonds5

About (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 125468039) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID125468039
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(=O)SC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H13F3O3S/c1-8(17)20-7-10(12(18)19)6-9-2-4-11(5-3-9)13(14,15)16/h2-5,10H,6-7H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyVSOHCJNVUNHPAQ-JTQLQIEISA-N
XLogP3.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 129363581
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate
CID 23701599
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
CID 19604203
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 125468039) is (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC(=O)SC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is VSOHCJNVUNHPAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F3O3S/c1-8(17)20-7-10(12(18)19)6-9-2-4-11(5-3-9)13(14,15)16/h2-5,10H,6-7H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 306.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 125468039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).