Basic information
- CAS
27976-08-5- Standard SMILES
O=S(=O)(O)SCCNCC1CC1- InChIKey
UMSBICJLRLBRSQ-UHFFFAOYSA-N- Molecular formula
- C6H13NO3S2
- Average molar mass
- 211.3 g/mol
- Monoisotopic mass
- 211.03368528
Names & identifiers
- Preferred name
- Ethanethiol, 2-(cyclopropylmethyl)amino-, hydrogen sulfate (ester)
- IUPAC
- (2-sulfosulfanylethylamino)methylcyclopropane
- English name
- Thiosulfuric acid hydrogen S-[2-[(cyclopropylmethyl)amino]ethyl] ester
- Molecular formula
- C6H13NO3S2
- Molecular weight
- 211.3
Names & synonyms
BRN 2834405Ethanethiol, 2-(cyclopropylmethyl)amino-, hydrogen sulfate (ester)2-(Cyclopropylmethyl)aminoethanethiol hydrogen sulfate (ester)27976-08-5DTXSID60182250RefChem:340532DTXCID70104741s-{2-[(cyclopropylmethyl)amino]ethyl} hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[(cyclopropylmethyl)amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[(cyclopropylmethyl)amino]ethyl] ester
Database identifiers
- CAS
27976-08-5- PubChem CID
- 119765
- DTXSID
DTXSID60182250- Nikkaji
- J49.728B
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Density
- 1.422 · 1.422±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.406 · -4.406±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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