Basic information
- CAS
17309-13-6- Standard SMILES
CCOC(=O)c1sc(=S)[nH]c1C- InChIKey
OHKNSXMQSNDXAI-UHFFFAOYSA-N- Molecular formula
- C7H9NO2S2
- Average molar mass
- 203.3 g/mol
- Monoisotopic mass
- 203.00747088
Names & identifiers
- Preferred name
- Ethyl 4-methyl-2-sulfanyl-1,3-thiazole-5-carboxylate
- IUPAC
- ethyl 4-methyl-2-sulfanylidene-3H-1,3-thiazole-5-carboxylate
- English name
- Ethyl 2-mercapto-4-methyl-5-thiazolecarboxylate
- Molecular formula
- C7H9NO2S2
- Molecular weight
- 203.28
Names & synonyms
ethyl 4-methyl-2-sulfanyl-1,3-thiazole-5-carboxylateRefChem:595467844-561-717309-13-6ethyl 4-methyl-2-sulfanylidene-3H-1,3-thiazole-5-carboxylateMLS002703393SMR001570112Ethyl 4-methyl-2-thioxo-2,3-dihydrothiazole-5-carboxylateEthyl4-methyl-2-thioxo-2,3-dihydrothiazole-5-carboxylateethyl 4-methyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylateEthyl 2-mercapto-4-methyl-5-thiazolecarboxylateNSC97390
Show more names
5-Thiazolecarboxylic acid, 2,3-dihydro-4-methyl-2-thioxo-, ethyl ester
SCHEMBL1808600SCHEMBL1880439CHEMBL1705379BDBM88678cid_3957801DTXSID40398231OHKNSXMQSNDXAI-UHFFFAOYSA-NSAA30913
Database identifiers
- CAS
17309-13-6- PubChem CID
- 3957801
- DTXSID
DTXSID40398231- ChEMBL
CHEMBL1705379
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Melting point
- 113 °C · 113 °C
- Boiling point
- 295.2 · 295.2±50.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 7.41 · 7.41±0.60(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H302-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H302-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers7 total
郑州格镭生物科技有限公司19903857099; 19937938981
德拜科技有限公司00852-2521 1836
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
江苏艾康生物医药研发有限公司17714375163 · [email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
3 records
Compound notes
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