3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid

C9H12F3NO3S2 — CID 120531361

IUPAC3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(CSCC(F)(F)F)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H12F3NO3S2/c10-9(11,12)5-18-3-6(14)13-8(7(15)16)1-2-17-4-8/h1-5H2,(H,13,14)(H,15,16)
InChIKeyVWHVYKKSUNSVFW-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.36
Rot. Bonds5

About 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid

3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid (PubChem CID 120531361) has the molecular formula C9H12F3NO3S2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid
PubChem CID120531361
Molecular FormulaC9H12F3NO3S2
Molecular Weight303.33 g/mol
Exact Mass303.02
IUPAC Name3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(CSCC(F)(F)F)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H12F3NO3S2/c10-9(11,12)5-18-3-6(14)13-8(7(15)16)1-2-17-4-8/h1-5H2,(H,13,14)(H,15,16)
InChIKeyVWHVYKKSUNSVFW-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530428
4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120529980
(3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid
CID 124517285
3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid
CID 120688537
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 129367837
3-(2-aminoethylamino)thiolane-3-carboxylic acid
CID 82238943
1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 118790500
1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 81158714
3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid
CID 120531425
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid
CID 120528109

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid (CID 120531361) is 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid is O=C(CSCC(F)(F)F)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid?
The InChIKey is VWHVYKKSUNSVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3S2/c10-9(11,12)5-18-3-6(14)13-8(7(15)16)1-2-17-4-8/h1-5H2,(H,13,14)(H,15,16).
What are the key properties of 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid?
3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid has a molecular weight of 303.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 120531361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).