2,2-Dimethylpropanethioic acid
Properties
- Molecular formula
- C5H10OS
- Molar mass
- 118.19 g/mol
- Exact mass
- 118.0452 Da
- Boiling point
- 125–127 °C
- logP
- 1.49Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H226 Flammable liquid and vapor95.6% of notifiers
- H314 Causes severe skin burns and eye damage100% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, P501
Identifiers
CAS number
55561-02-9SMILES
CC(C)(C)C(=O)SInChIKey
JHSXHKMJBWOMRU-UHFFFAOYSA-NInChI
InChI=1S/C5H10OS/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Propanethioic acid, 2,2-dimethyl-
- Thiopivalic acid
- 2,2-Dimethylpropanethioic S-acid
- Trimethylthioacetic S-acid
Work with 2,2-Dimethylpropanethioic acid
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
Pivalic acid75-98-943 % similar
Di-tert-butyl ketone815-24-742 % similar
2,2,6,6-Tetramethyl-3,5-heptanedione1118-71-438 % similar
Pinacolone75-97-838 % similar
Pivalic anhydride1538-75-636 % similar
Pivaloyl chloride3282-30-236 % similar
2,2-Dimethylpropanethioamide630-22-836 % similar
1-Chloropinacolone13547-70-133 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds