S-(Thiobenzoyl)thioglycolic acid - CAS 942-91-6
Catalog: |
BB041260 |
Product Name: |
S-(Thiobenzoyl)thioglycolic acid |
CAS: |
942-91-6 |
Synonyms: |
2-(benzenecarbonothioylsulfanyl)acetic acid |
IUPAC Name: | 2-(benzenecarbonothioylsulfanyl)acetic acid |
Description: | S-(Thiobenzoyl)thioglycolic acid (CAS# 942-91-6) is a useful research chemical. |
Molecular Weight: | 212.29 |
Molecular Formula: | C9H8O2S2 |
Canonical SMILES: | C1=CC=C(C=C1)C(=S)SCC(=O)O |
InChI: | InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11) |
InChI Key: | XBEIANFIOZTEDE-UHFFFAOYSA-N |
Boiling Point: | 375.5 °C at 760 mmHg |
Melting Point: | 125-127 °C |
Purity: | 95 % |
Density: | 1.379 g/cm3 |
Appearance: | Dark red. |
Storage: | Store in a cool, dry place. Keep container closed when not in use. |
MDL: | MFCD00004927 |
LogP: | 2.17990 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21587589 | 20100925 | 2-(Phenyl-carbonothio-ylsulfan-yl)acetic acid | Acta crystallographica. Section E, Structure reports online |
19819094 | 20100205 | Gas-phase Smiles rearrangement in structural analysis of a pseudo-oxidative impurity generated in the pharmaceutical synthesis of S-(thiobenzoyl)thioglycolic acid | Journal of pharmaceutical and biomedical analysis |
18952446 | 20081201 | Substituted hippurates and hippurate analogs as substrates and inhibitors of peptidylglycine alpha-hydroxylating monooxygenase (PHM) | Bioorganic & medicinal chemistry |
Complexity: | 198 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 211.99657184 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 211.99657184 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 94.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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