S-Methyl thioacetate
Properties
- Molecular formula
- C3H6OS
- Molar mass
- 90.14 g/mol
- Exact mass
- 90.0139 Da
- Density
- 1.017 g/mL (at 25 °C)
- Boiling point
- 98 °C
- logP
- 0.90Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Danger
- H225 Highly Flammable liquid and vapor13.4% of notifiers
- H226 Flammable liquid and vapor86.4% of notifiers
- H311 Toxic in contact with skin99.5% of notifiers
- H319 Causes serious eye irritation99.5% of notifiers
- H331 Toxic if inhaled96.8% of notifiers
Aggregated from 1,490 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
1534-08-3SMILES
CSC(C)=OInChIKey
OATSQCXMYKYFQO-UHFFFAOYSA-NInChI
InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- Ethanethioic acid, S-methyl ester
- Acetic acid, thio-, S-methyl ester
- Methanethiol acetate
- S-Methyl ethanethioate
- S-Methylthioacetic acid
- 1-(Methylsulfanyl)ethan-1-one
Work with S-Methyl thioacetate
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
S,S'-Dimethyl dithiocarbonate868-84-844 % similar
S-Ethyl thioacetate625-60-541 % similar
S-Propyl thioacetate2307-10-039 % similar
S-Methyl thiopropionate5925-75-735 % similar
Phenyl thioacetate934-87-235 % similar
S-Methyl butanethioate2432-51-132 % similar
S-Methyl 3-methylbutanethioate23747-45-731 % similar
Acetylthiocholine iodide1866-15-530 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.