Acetic acid, 2-(acetylthio)-
Basic information
- CAS
1190-93-8- Standard SMILES
CC(=O)SCC(=O)O- InChIKey
QSBWDKUBOZHGOU-UHFFFAOYSA-N- Molecular formula
- C4H6O3S
- Average molar mass
- 134.16 g/mol
- Monoisotopic mass
- 134.00376522
Names & identifiers
- Preferred name
- Acetic acid, 2-(acetylthio)-
- IUPAC
- 2-acetylsulfanylacetic acid
- English name
- S-Acetylthioacetic acid
- Molecular formula
- C4H6O3S
- Molecular weight
- 134.15
Names & synonyms
1190-93-8(Acetylthio)acetic acidS-Acetylthioglycolic acidAcetic acid, 2-(acetylthio)-Mercaptoacetic acid acetateAcetylmercaptoacetic acidUSAF EK-P-5430Acetic acid, mercapto-, acetateEINECS 214-725-7BRN 1753984ACETIC ACID, ACETYLMERCAPTO-4-03-00-00610 (Beilstein Handbook Reference)
Show more names
RARECHEM AL BO 0834(acetylthio)-aceticaci(acetylthio)aceticacidErdosteine Impurity 24ACETYLTHIOGLYCOLIC ACIDs-acetylthioglycolicacidacetylmercapto-aceticaci
RefChem:552112Acetic acid, mercapto-, acetate (8CI)214-725-7S-Acetylthioacetic acid2-(Acetylthio)acetic acidAcetic acid, (acetylthio)-2-acetylsulfanylacetic acid2-(acetylsulfanyl)acetic acid
Database identifiers
- CAS
1190-93-8- PubChem CID
- 14485
- DTXSID
DTXSID0061587- ChEMBL
CHEMBL3793817- EC Number
- 214-725-7
- Nikkaji
- J13.154G
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 110
Physicochemical properties
- Boiling point
- 158 · 158-159°C @17mm
- Density
- 1.337 · 1.337
- refractive index
- 1.4902 · 1.4902
- Flash point
- 106 ℃ · 106℃
- storage temp.
- Refrigerator, Under Inert Atmosphere
- solubility
- DMSO (Slightly), Water (Slightly)
- form
- Oil
- pka
- 3.14 · 3.14±0.10(Predicted)
- color
- Clear Pale Yellow to Light Yellow
- InChI
- 1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
- InChIKey
- QSBWDKUBOZHGOU-UHFFFAOYSA-N
- SMILES
- CC(=O)SCC(O)=O
- EPA Substance Registry System
- Acetic acid, (acetylthio)- (1190-93-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 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 CategoriesAcute Tox. 4 (97.5%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AF1665000
- hs_code
- 2930.90.4950
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-(acetylthio)-: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
4 records
Compound notes
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