2-(2-Propen-1-ylthio)acetic acid
Basic information
- CAS
20600-63-9- Standard SMILES
C=CCSCC(=O)O- InChIKey
BLSMRHBHPHGMSV-UHFFFAOYSA-N- Molecular formula
- C5H8O2S
- Average molar mass
- 132.18 g/mol
- Monoisotopic mass
- 132.02450067
Names & identifiers
- Preferred name
- 2-(2-Propen-1-ylthio)acetic acid
- IUPAC
- 2-prop-2-enylsulfanylacetic acid
- English name
- Allylsulfanyl-acetic acid
- Molecular formula
- C5H8O2S
- Molecular weight
- 132.18
Names & synonyms
2-(2-PROPEN-1-YLTHIO)ACETIC ACIDRefChem:454410(Allylthio)acetic acid20600-63-92-(Allylthio)acetic acid2-(prop-2-en-1-ylsulfanyl)acetic acid2-prop-2-enylsulfanylacetic acidallylsulfanyl-acetic acidAcetic acid, (allylthio)-Acetic acid, (2-propenylthio)-MFCD00457441Acetic acid, 2-(2-propen-1-ylthio)-
Show more names
(2-Propenylthio)acetic acid[(2-Propenyl)thio]acetic acid2-prop-2-enylsulfanylethanoic acid
NSC 208861NSC-208861AllylthioessigsaureAllylsulfanylacetic acidacetic acid, allylthio-2-allylsulfanylacetic acid(Allylsulfanyl)acetic acid #SCHEMBL173833
Database identifiers
- CAS
20600-63-9- PubChem CID
- 308183
- DTXSID
DTXSID60308756- UNII
- N5HU9L7S62
- EC Number
- 673-836-2
- Nikkaji
- J100.480H
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 90.4
Physicochemical properties
- Boiling point
- 100 · 100-112 °C(Press: 0.8 Torr)
- Density
- 1.137 g/cm3 · 1.137 g/cm3(Temp: 25 °C)
- pka
- 3.74 · 3.74±0.10(Predicted)
- FDA UNII
- 5 HU9L7S62 · N5HU9L7S62
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
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Related reactions
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Compound notes
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