2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

C6H10F3NO4S — CID 174470933

IUPAC2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)(CS)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2S.C2HF3O2/c1-4(5,2-8)3(6)7;3-2(4,5)1(6)7/h8H,2,5H2,1H3,(H,6,7);(H,6,7)
InChIKeyINTDNVBFCSHIDB-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.35
Rot. Bonds2

About 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 174470933) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID174470933
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)(CS)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2S.C2HF3O2/c1-4(5,2-8)3(6)7;3-2(4,5)1(6)7/h8H,2,5H2,1H3,(H,6,7);(H,6,7)
InChIKeyINTDNVBFCSHIDB-UHFFFAOYSA-N
XLogP0.35
TPSA100.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (CID 174470933) is 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is CC(N)(CS)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is INTDNVBFCSHIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S.C2HF3O2/c1-4(5,2-8)3(6)7;3-2(4,5)1(6)7/h8H,2,5H2,1H3,(H,6,7);(H,6,7).
What are the key properties of 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 249.21 g/mol, XLogP of 0.35, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174470933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).