Basic information
- CAS
13338-54-0- Standard SMILES
NC(CSS(=O)(=O)O)=NCCc1c[nH]c2ccccc12- InChIKey
HSJUJKKYLDNMMW-UHFFFAOYSA-N- Molecular formula
- C12H15N3O3S2
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.05548334
Names & identifiers
- Preferred name
- Methanethiol, N-(2-(3-indolyl)ethyl)amidino-, hydrogen thiosulfate
- IUPAC
- 3-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]-1H-indole
- English name
- Thiosulfuric acid hydrogen S-[2-imino-2-[[2-(1H-indol-3-yl)ethyl]amino]ethyl] ester
- Molecular formula
- C12H15N3O3S2
- Molecular weight
- 313.4
Names & synonyms
13338-54-0Methanethiol, N-(2-(3-indolyl)ethyl)amidino-, hydrogen thiosulfateRefChem:1089093S-((N-(2-(3-Indolyl)ethyl)amidino)methyl) hydrogen thiosulfateBRN 04951653-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]-1H-indoleThiosulfuric acid hydrogen S-[2-imino-2-[[2-(1H-indol-3-yl)ethyl]amino]ethyl] esterDTXSID001384811Thiosulfuric acid (H2S2O3), S-[2-imino-2-[[2-(1H-indol-3-yl)ethyl]amino]ethyl] ester
Database identifiers
- CAS
13338-54-0- PubChem CID
- 83356
- DTXSID
DTXSID001384811- Nikkaji
- J41.722J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 447
Physicochemical properties
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- -4.68 · -4.68±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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