Propanethioic acid
Basic information
- CAS
1892-31-5- Standard SMILES
CCC(=O)S- InChIKey
KOODSCBKXPPKHE-UHFFFAOYSA-N- Molecular formula
- C3H6OS
- Average molar mass
- 90.15 g/mol
- Monoisotopic mass
- 90.01393598
Names & identifiers
- Preferred name
- Propanethioic acid
- IUPAC
- propanethioic S-acid
- English name
- Thiopropionic acid
- Molecular formula
- C3H6OS
- Molecular weight
- 90.14
Names & synonyms
Propanethioic acidEINECS 217-577-1DTXSID0075156NSC 74249RefChem:869119DTXCID8035978217-577-11892-31-5thiopropionic acidpropanethioic S-acidthiopropionicacidPropanethioic acid (9CI)
Show more names
ThiolpropionicAcidRACECADOTRIL IMPURITY 2Propanethioicacid (9CI)
NSC-74249methylthioacetic acidThiopropionsaurethiopropanoic acidNSC74249YSX8CJ46RRSCHEMBL111806SCHEMBL111807
Database identifiers
- CAS
1892-31-5- PubChem CID
- 74690
- DTXSID
DTXSID0075156- UNII
- YSX8CJ46RR
- EC Number
- 217-577-1
- Nikkaji
- J199.718A
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 18.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 42.2
Experimental & physicochemical properties
SpringerMaterials PropertiesMolecular structure
Physicochemical properties
- Melting point
- 118 °C · 118 °C
- Boiling point
- 108 · 108-109 °C
- Density
- 1.01 · 1.010±0.06 g/cm3(Predicted)
- pka
- 4.2 · 4.20±0.10(Predicted)
- LogP
- 0.63 · 0.630 (est)
- FDA UNII
- 8 CJ46RR · YSX8CJ46RR
- EPA Substance Registry System
- Propanethioic acid (1892-31-5)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (97.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (97.4%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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