PTH-L-proline
Basic information
- CAS
29635-99-2- Standard SMILES
O=C1[C@@H]2CCCN2C(=S)N1c1ccccc1- InChIKey
YNJJBMAKBUZCKN-JTQLQIEISA-N- Molecular formula
- C12H12N2OS
- Average molar mass
- 232.3 g/mol
- Monoisotopic mass
- 232.06703418
Names & identifiers
- Preferred name
- PTH-L-proline
- IUPAC
- (7aS)-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
- English name
- PTH-L-proline
- Molecular formula
- C12H12N2OS
- Molecular weight
- 232.3
Names & synonyms
PTH-L-proline29635-99-2DTXSID80357544RefChem:375815DTXCID70308601(7aS)-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one(S)-2-phenyl-3-thioxohexahydro-1H-pyrrolo[1,2-c]imidazol-1-one(7aS)-2-phenyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazol-1-oneSCHEMBL5742240(7aS)-2-Phenyl-3-sulfanylidenehexahydro-1H-pyrrolo[1,2-c]imidazol-1-onePTH-PROLINEPHENYLTHIOHYDANTOIN L-PROLINE
Show more names
1H-Pyrrolo[1,2-c]imidazol-1-one, hexahydro-2-phenyl-3-thioxo-, (7aS)-
Database identifiers
- CAS
29635-99-2- PubChem CID
- 854061
- DTXSID
DTXSID80357544
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 55.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Melting point
- 177 °C · 177 °C
- Boiling point
- 339.37 · 339.370±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.39 · 1.390±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 0.575 · 0.575±0.20(predicted)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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