Basic information
- CAS
16849-94-8- Standard SMILES
CCCOC(=O)CS- InChIKey
YHPUTXNFABTCGG-UHFFFAOYSA-N- Molecular formula
- C5H10O2S
- Average molar mass
- 134.2 g/mol
- Monoisotopic mass
- 134.04015073
Names & identifiers
- Preferred name
- Propyl 2-sulfanylacetate
- IUPAC
- propyl 2-sulfanylacetate
- English name
- Mercaptoacetic acid propyl ester
- Molecular formula
- C5H10O2S
- Molecular weight
- 134.2
Names & synonyms
propyl 2-sulfanylacetate16849-94-8Propyl mercaptoacetatePropyl thioglycolateMercaptoacetic acid propyl esterAcetic acid, mercapto-, propyl esterPropyl sulfanylacetatePropyl sulfanylacetate #propyl 2-sulfanylethanoateSCHEMBL1405513SCHEMBL4679030DTXSID50336866
Show more names
Acetic acid, 2-mercapto-, propyl ester
SBB061003AKOS006295595ST51047084
Database identifiers
- CAS
16849-94-8- PubChem CID
- 536883
- DTXSID
DTXSID50336866- Nikkaji
- J101.167G
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 72.8
Physicochemical properties
- Boiling point
- 179.4 · 179.4±13.0 °C(Predicted)
- Density
- 1.043 · 1.043±0.06 g/cm3(Predicted)
- pka
- 7.97 · 7.97±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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