3-Hydroxybenzothioamide - CAS 104317-54-6
Catalog: |
BB001379 |
Product Name: |
3-Hydroxybenzothioamide |
CAS: |
104317-54-6 |
Synonyms: |
3-hydroxybenzenecarbothioamide; 3-hydroxybenzenecarbothioamide |
IUPAC Name: | 3-hydroxybenzenecarbothioamide |
Description: | 3-Hydroxybenzene-1-carbothioamide was used as a reactant or reagent in the preparation of bis(Hydroxyphenyl)-substituted Azoles, Thiophenes, Benzenes, and Aza-benzenes as nonsteroidal inhibitors of 17β-Hydroxysteroid Dehydrogenase Type 1 (17β-HSD1). |
Molecular Weight: | 153.20 |
Molecular Formula: | C7H7NOS |
Canonical SMILES: | C1=CC(=CC(=C1)O)C(=S)N |
InChI: | InChI=1S/C7H7NOS/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10) |
InChI Key: | IDIHGRWUQGTNKS-UHFFFAOYSA-N |
Boiling Point: | 336 °C at 760 mmHg |
Density: | 1.338 g/cm3 |
MDL: | MFCD04973331 |
LogP: | 1.72670 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
JP-2020026412-A | Method for producing polythiol compound | 20180815 |
JP-2019210249-A | Method for producing (poly) thiol compound | 20180605 |
JP-2019178084-A | Method for producing (poly) thiol compound | 20180330 |
WO-2019189787-A1 | Method for producing organic mercapto compound or intermediate thereof, (poly)thiol component, polymerizable composition for optical material, molded article, optical material, and lens | 20180330 |
CN-111868025-A | Method for producing organic mercapto compound or intermediate thereof, (poly) thiol component, polymerizable composition for optical material, molded body, optical material, and lens | 20180330 |
Complexity: | 138 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 153.02483502 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 153.02483502 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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