Basic information
- CAS
103181-72-2- Standard SMILES
COc1ccccc1OCC1SCCN1C(=O)CSC(C)=O- InChIKey
DUTQZUMFFDWHBC-UHFFFAOYSA-N- Molecular formula
- C15H19NO4S2
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.07555043
Names & identifiers
- Preferred name
- Guaisteine
- IUPAC
- S-[2-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] ethanethioate
- English name
- Guaisteine
- Molecular formula
- C15H19NO4S2
- Molecular weight
- 341.45
Names & synonyms
Guaisteine103181-72-2Guaisteine [INN]GuaisteinaGuaisteinumGuaisteinum [Latin]Guaisteina [Spanish]UNII-Y5PAQ48WOOY5PAQ48WOODTXSID308693842-((2-Methoxyphenoxy)methyl)-3-(2-(acetylthio)acetyl)-1,3-thiazolidineGuaisteinum (Latin)
Show more names
s-[2-[2-[(2-methoxyphenoxy)methyl]-3-thiazolidinyl]-2-oxoethyl] ethanethioateethanethioic acid s-[2-[2-[(2-methoxyphenoxy)methyl]-3-thiazolidinyl]-2-oxoethyl] ester
Ethanethioic acid, S-(2-(2-((2-methoxyphenoxy)methyl)-3-thiazolidinyl)-2-oxoethyl) esterThioacetic acid, S-ester with (+-)-3-(mercaptoacetyl)-2-((o-methoxyphenoxy)methyl)thiazolidineRefChem:144609DTXCID00817372S-[2-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] ethanethioates-[2-[2-[(2-methoxyphenoxy)methyl]-3-thiazolidinyl]-2-oxoethyl]ethanethioateS-(2-{2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl}-2-oxoethyl) ethanethioateCHEMBL347491
Database identifiers
- CAS
103181-72-2- PubChem CID
- 65876
- DTXSID
DTXSID30869384- ChEMBL
CHEMBL347491- UNII
- Y5PAQ48WOO
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Melting point
- 72 · 72-76°C
- Boiling point
- 510.5 · 510.5±50.0 °C(Predicted)
- Density
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- pka
- -2.14 · -2.14±0.40(Predicted)
- FDA UNII
- 5 PAQ48WOO · Y5PAQ48WOO
Chemistry & industry
Suppliers1 total
重庆卡兰医药有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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