6-Ethoxy-2-mercaptobenzothiazole - CAS 120-53-6
Catalog: |
BB004905 |
Product Name: |
6-Ethoxy-2-mercaptobenzothiazole |
CAS: |
120-53-6 |
Synonyms: |
6-ethoxy-3H-1,3-benzothiazole-2-thione |
IUPAC Name: | 6-ethoxy-3H-1,3-benzothiazole-2-thione |
Description: | 6-Ethoxy-2-mercaptobenzothiazole (CAS# 120-53-6) is a reagent in the synthesis of nitrothiazolythio benzothiazoles as c-Jun N-terminal kinase inhibitors. |
Molecular Weight: | 211.30 |
Molecular Formula: | C9H9NOS2 |
Canonical SMILES: | CCOC1=CC2=C(C=C1)NC(=S)S2 |
InChI: | InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12) |
InChI Key: | HOASVNMVYBSLSU-UHFFFAOYSA-N |
Boiling Point: | 358.5 ℃ at 760 mmHg |
Melting Point: | 198-200 ℃ |
Density: | 1.37 g/cm3 |
MDL: | MFCD00005782 |
LogP: | 2.98370 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 210 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 211.01255626 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 211.01255626 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 78.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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