S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

C11H17F3N2O4S — CID 3073244

IUPACS-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCCNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O2S.C2HF3O2/c1-7(12)14-6-5-11-9(13)8-3-2-4-10-8;3-2(4,5)1(6)7/h8,10H,2-6H2,1H3,(H,11,13);(H,6,7)/t8-;/m0./s1
InChIKeyFUUKLIRYULRBHV-QRPNPIFTSA-N
MW330.33 g/mol
LogP0.77
Rot. Bonds4

About S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 3073244) has the molecular formula C11H17F3N2O4S and a molecular weight of 330.33 g/mol. Its IUPAC name is S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID3073244
Molecular FormulaC11H17F3N2O4S
Molecular Weight330.33 g/mol
Exact Mass330.09
IUPAC NameS-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCCNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O2S.C2HF3O2/c1-7(12)14-6-5-11-9(13)8-3-2-4-10-8;3-2(4,5)1(6)7/h8,10H,2-6H2,1H3,(H,11,13);(H,6,7)/t8-;/m0./s1
InChIKeyFUUKLIRYULRBHV-QRPNPIFTSA-N
XLogP0.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (CID 3073244) is S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is CC(=O)SCCNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is FUUKLIRYULRBHV-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H16N2O2S.C2HF3O2/c1-7(12)14-6-5-11-9(13)8-3-2-4-10-8;3-2(4,5)1(6)7/h8,10H,2-6H2,1H3,(H,11,13);(H,6,7)/t8-;/m0./s1.
What are the key properties of S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 330.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 3073244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).