5-Benzylthio-3-hydroxy-1,2,4-thiadiazole

C₉H₈N₂OS₂CAS 56409-57-5224.30 g/mol

Open in Covalent MOL file

Sulfide

Properties

Molecular formula: C₉H₈N₂OS₂
Molar mass: 224.30 g/mol
Exact mass: 224.0078 Da
logP: 2.12Crippen estimate
Polar surface area: 45.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

56409-57-5

SMILES

C1=CC=C(C=C1)CSC2=NC(=O)NS2

InChIKey

GTLZSTJXXWVOJT-UHFFFAOYSA-N

InChI

InChI=1S/C9H8N2OS2/c12-8-10-9(14-11-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 5-Benzylthio-3-hydroxy-1,2,4-thiadiazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-[(Phenylmethyl)thio]-1,3,4-thiadiazol-2-amine25660-71-344 % similar Benzyl phenyl sulfide831-91-440 % similar 5-Benzylthio-1H-tetrazole21871-47-638 % similar Dibenzyl disulfide150-60-735 % similar Dibenzyl sulfide538-74-935 % similar Benzyl methyl sulfide766-92-732 % similar 2-[(Phenylmethyl)thio]-3-pyridinecarboxylic acid112811-90-232 % similar Tropeolin3012-37-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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