S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

C10H15F3N2O4S2 — CID 3073246

IUPACS-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCCNC(=O)[C@@H]1CSCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N2O2S2.C2HF3O2/c1-6(11)14-3-2-9-8(12)7-4-13-5-10-7;3-2(4,5)1(6)7/h7,10H,2-5H2,1H3,(H,9,12);(H,6,7)/t7-;/m0./s1
InChIKeyUCBPUJBUXMTHPZ-FJXQXJEOSA-N
MW348.37 g/mol
LogP0.68
Rot. Bonds4

About S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 3073246) has the molecular formula C10H15F3N2O4S2 and a molecular weight of 348.37 g/mol. Its IUPAC name is S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID3073246
Molecular FormulaC10H15F3N2O4S2
Molecular Weight348.37 g/mol
Exact Mass348.04
IUPAC NameS-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCCNC(=O)[C@@H]1CSCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N2O2S2.C2HF3O2/c1-6(11)14-3-2-9-8(12)7-4-13-5-10-7;3-2(4,5)1(6)7/h7,10H,2-5H2,1H3,(H,9,12);(H,6,7)/t7-;/m0./s1
InChIKeyUCBPUJBUXMTHPZ-FJXQXJEOSA-N
XLogP0.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (CID 3073246) is S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is CC(=O)SCCNC(=O)[C@@H]1CSCN1.O=C(O)C(F)(F)F.
What is the InChIKey of S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is UCBPUJBUXMTHPZ-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H14N2O2S2.C2HF3O2/c1-6(11)14-3-2-9-8(12)7-4-13-5-10-7;3-2(4,5)1(6)7/h7,10H,2-5H2,1H3,(H,9,12);(H,6,7)/t7-;/m0./s1.
What are the key properties of S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 348.37 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 3073246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).