Thiobenzoic Acid
PubChem CID: 7414
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| Compound Synonyms | Thiobenzoic acid, 98-91-9, Benzenecarbothioic acid, Benzenecarbothioic S-acid, Benzoyl thiol, Monothiobenzoic acid, benzothioic S-acid, BENZOIC ACID, THIO-, Acido mercaptobenzoico, CCRIS 8913, Acido mercaptobenzoico [Italian], GBG5RLO56N, EINECS 202-712-9, MFCD00004852, NSC 66502, NSC-66502, CHEMBL1955873, DTXSID3059181, Thiobenzoic Acid (94%)(Benzenecarbothioic Acid), Thiobenzoic Acid (94per cent)(Benzenecarbothioic Acid), UNII-GBG5RLO56N, thiobenzoate, Thiobenzoesaure, benzothioicS-acid, Benzoyl Thiol, Monothiobenzoic Acid, NSC 66502, Benzenecarbothioic Acid, thio-benzoic acid, thiobenzoic s-acid, BzSH, monothiolbenzoic acid, benzenecarbothioc acid, Benzenecarbothioic S-acid #, SCHEMBL37017, DTXCID6049064, NSC66502, BDBM50366037, AKOS009031462, AKOS015839030, Thiobenzoic acid, technical grade, 90%, BS-42201, SY057300, Thiobenzoic acid, technical, >=90% (T), DB-004058, CS-0197538, NS00040541, T0195, EN300-19717, D78412, Q27279013, 202-712-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | SC=O)cccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzenecarbothioic S-acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6OS |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UIJGNTRUPZPVNG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | thiobenzoic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)S |
| Compound Name | Thiobenzoic Acid |
| Exact Mass | 138.014 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.014 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 138.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| Smiles | C1=CC=C(C=C1)C(=O)S |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248