2-(Benzylsulfanyl)benzoic acid
PubChem CID: 264182
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| Compound Synonyms | 1531-80-2, 2-(benzylsulfanyl)benzenecarboxylic acid, 2-(benzylthio)benzoic acid, 2-(benzylsulfanyl)benzoic acid, 2-benzylsulfanylbenzoic acid, DTXSID20294984, benzoic acid, 2-[(phenylmethyl)thio]-, NSC99111, 2-(benzylthio)benzoicacid, CBMicro_030205, S-benzyl thiosalicylic acid, Cambridge id 5855860, 2-benzylsulfanyl-benzoic acid, 2-Benzylsulfanyl Benzoic Acid, DivK1c_005581, F0365-0008, SCHEMBL1901284, CHEMBL4442818, DTXCID40246122, IQMZULGMADGDLC-UHFFFAOYSA-N, HMS1787H20, 2-[(phenylmethyl)thio]benzoic acid, ALBB-024830, CCG-50984, MFCD00995231, NSC-99111, STK330614, AKOS000141963, 7K-659S, AT22896, CDS1_004541, BIM-0030094.P001, CS-0309224, NS00097993, EN300-1700792, SR-01000640316-1, Z55950607, 878-974-9 |
|---|---|
| Topological Polar Surface Area | 62.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-benzylsulfanylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C14H12O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQMZULGMADGDLC-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.492 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.681 |
| Compound Name | 2-(Benzylsulfanyl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.056 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7866059411764708 |
| Inchi | InChI=1S/C14H12O2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16) |
| Smiles | C1=CC=C(C=C1)CSC2=CC=CC=C2C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients