2-Thiolhistidine
Basic information
- CAS
13552-61-9- Standard SMILES
NC(Cc1c[nH]c(=S)[nH]1)C(=O)O- InChIKey
NYCOUFMGUFTKTL-BYPYZUCNSA-N- Molecular formula
- C6H9N3O2S
- Average molar mass
- 187.22 g/mol
- Monoisotopic mass
- 187.04154771
Names & identifiers
- Preferred name
- 2-Thiolhistidine
- IUPAC
- 2-amino-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoic acid
- English name
- 2-thiolhistidine
- Molecular formula
- C6H9N3O2S
- Molecular weight
- 187.22
Names & synonyms
2-Thiolhistidine13552-61-9Histidine-2-thiolTHIOHISTIDINE, DL-80WXM661771H-Imidazole-4-propanoic acid, alpha-amino-2,3-dihydro-2-thioxo-RefChem:894592-mercaptohistidineHistidine, 2-mercapto-2-Amino-3-(2-thioxo-2,3-dihydro-1H-imidazol-4-yl)propanoic acid2-amino-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoic acidDL-2-Histidinethiol
Show more names
DL-2-ThiolhistidinDL-2-ThiohistidineDL-2-Thiolhistidine1H-Imidazole-4-propanoic acid, α-amino-2,3-dihydro-2-thioxo-
2-Thiol-L-histidine2-ThiohistidinDL-thiohistidineUNII-80WXM661772-Sulfanylhistidine2-THIOLHISTIDINE [MI]2-THIOLHISTIDINE, DL-SCHEMBL1065159
Database identifiers
- CAS
13552-61-9- PubChem CID
- 3037745
- DTXSID
DTXSID90929034- UNII
- 80WXM66177
- Nikkaji
- J3.043.058A
Properties
Computed structural properties
- XLogP
- -3.6
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Boiling point
- 376.3 · 376.3±52.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 2.27 · 2.27±0.10(Predicted)
- FDA UNII
- 80 WXM66177 · 80WXM66177
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Related reactions
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Compound notes
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