(4-Methyl-thiazol-2-ylsulfanyl)-acetic acid
Basic information
- CAS
5685-17-6- Standard SMILES
Cc1csc(SCC(=O)O)n1- InChIKey
SMTQOYIRMDGTAY-UHFFFAOYSA-N- Molecular formula
- C6H7NO2S2
- Average molar mass
- 189.3 g/mol
- Monoisotopic mass
- 188.99182081
Names & identifiers
- Preferred name
- (4-Methyl-thiazol-2-ylsulfanyl)-acetic acid
- IUPAC
- 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
- English name
- (4-Methyl-thiazol-2-ylsulfanyl)-acetic acid
- Molecular formula
- C6H7NO2S2
- Molecular weight
- 189.26
Names & synonyms
5685-17-6(4-Methyl-thiazol-2-ylsulfanyl)-acetic acid[(4-methyl-1,3-thiazol-2-yl)thio]acetic acid2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetic acid2-((4-Methylthiazol-2-yl)thio)acetic acidMFCD005070342-(4-methyl-1,3-thiazol-2-ylthio)acetic acidHMS1697C09[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetic acidSMR000009079MLS000071558CHEMBL1393462
Show more names
CHEMBRDG-BB 4402634LABOTEST-BB LT01840426UKRORGSYN-BB BBV-025381Acetic acid, 2-[(4-methyl-2-thiazolyl)thio]-[(4-methyl-1,3-thiazol-2-yl)thio]acetic acid(SALTDATA: FREE)
DTXSID00349406HMS2295D23SBB018006AKOS000141048BS-382132-((4-Methylthiazol-2-yl)thio)aceticacid2-(4-methylthiazol-2-yl)sulfanylacetic acidST50233427
Database identifiers
- CAS
5685-17-6- PubChem CID
- 645306
- DTXSID
DTXSID00349406- ChEMBL
CHEMBL1393462
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Melting point
- 237 °C · 237 °C
- Boiling point
- 366.8 · 366.8±44.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.17 · 3.17±0.10(Predicted)
- form
- solid
- InChI
- 1S/C6H7NO2S2/c1-4-2-10-6(7-4)11-3-5(8)9/h2H,3H2,1H3,(H,8,9)
- InChIKey
- SMTQOYIRMDGTAY-UHFFFAOYSA-N
- SMILES
- Cc1csc(SCC(O)=O)n1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H361
- Precautionary statements
- 501 · P501-P270-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405
- Hazard Codes
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301-H315-H319-H361
- Precautionary statements
- P501-P270-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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