2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid

C9H12F3NO5S — CID 158955604

IUPAC2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CSC(=O)[C@@H]1CCCN1
InChIInChI=1S/C7H11NO3S.C2HF3O2/c9-6(10)4-12-7(11)5-2-1-3-8-5;3-2(4,5)1(6)7/h5,8H,1-4H2,(H,9,10);(H,6,7)/t5-;/m0./s1
InChIKeyJLYSXSAVLDRHTR-JEDNCBNOSA-N
MW303.26 g/mol
LogP0.72
Rot. Bonds3

About 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid

2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid (PubChem CID 158955604) has the molecular formula C9H12F3NO5S and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid
PubChem CID158955604
Molecular FormulaC9H12F3NO5S
Molecular Weight303.26 g/mol
Exact Mass303.04
IUPAC Name2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CSC(=O)[C@@H]1CCCN1
InChIInChI=1S/C7H11NO3S.C2HF3O2/c9-6(10)4-12-7(11)5-2-1-3-8-5;3-2(4,5)1(6)7/h5,8H,1-4H2,(H,9,10);(H,6,7)/t5-;/m0./s1
InChIKeyJLYSXSAVLDRHTR-JEDNCBNOSA-N
XLogP0.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid (CID 158955604) is 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CSC(=O)[C@@H]1CCCN1.
What is the InChIKey of 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JLYSXSAVLDRHTR-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H11NO3S.C2HF3O2/c9-6(10)4-12-7(11)5-2-1-3-8-5;3-2(4,5)1(6)7/h5,8H,1-4H2,(H,9,10);(H,6,7)/t5-;/m0./s1.
What are the key properties of 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid?
2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 303.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158955604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).