1,4-Oxathiane-2,6-dione

C₄H₄O₃SCAS 3261-87-8132.13 g/mol

Open in Covalent MOL file

Acid anhydride Sulfide

Properties

Molecular formula: C₄H₄O₃S
Molar mass: 132.13 g/mol
Exact mass: 131.9881 Da
Boiling point: 158–159 °C (at 12 Torr)
logP: -0.20Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 0

Hazards

Danger

H302+H312 Harmful if swallowed or in contact with skin10% of notifiers
H302 Harmful if swallowed20% of notifiers
H314 Causes severe skin burns and eye damage10% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled10% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

3261-87-8

SMILES

O=C1CSCC(=O)O1

InChIKey

RIIUAPMWDSRBSH-UHFFFAOYSA-N

InChI

InChI=1S/C4H4O3S/c5-3-1-8-2-4(6)7-3/h1-2H2

Weigh it out

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

Names and synonyms

5 names

Acetic acid, thiodi-, cyclic anhydride
Acetic acid, 2,2′-thiobis-, cyclic anhydride
Thiodiglycolic anhydride
NSC 147625
2,2′-Thiodiglycolic anhydride

Work with 1,4-Oxathiane-2,6-dione

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

1,1'-Dimethyl 2,2'-thiobis(acetate)16002-29-257 % similar Diethyl 2,2'-thiodiacetate925-47-352 % similar Succinic anhydride108-30-550 % similar Glutaric anhydride108-55-447 % similar Adipic anhydride2035-75-845 % similar Diglycolic anhydride4480-83-545 % similar Propionic anhydride123-62-643 % similar Bromoacetic anhydride13094-51-443 % similar

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

Elsewhere

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