Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide

C₆H₁₀O₄SCAS 64096-87-3178.20 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfone

Properties

Molecular formula: C₆H₁₀O₄S
Molar mass: 178.20 g/mol
Exact mass: 178.0300 Da
Melting point: 194–196 °C
logP: -0.10Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

64096-87-3

SMILES

O=C(O)C1CCS(=O)(=O)CC1

InChIKey

RPJRJUVGGDVVDF-UHFFFAOYSA-N

InChI

InChI=1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8)

Weigh it out

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

Names and synonyms

5 names

2H-Thiopyran-4-carboxylic acid, tetrahydro-, 1,1-dioxide
1,1-Dioxohexahydrothiopyran-4-carboxylic acid
1,1-Dioxido-tetrahydro-2H-thiopyran-4-carboxylic acid
Tetrahydrothiopyran-4-carboxylic acid 1,1-dioxide
1,1-Dioxo-1λ6-thiane-4-carboxylic acid

Work with Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide

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

1,4-Cyclohexanedicarboxylic acid1076-97-761 % similar Cyclopropanecarboxylic acid1759-53-161 % similar 1,4-Cyclohexanedicarboxylic acid619-81-861 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-961 % similar Cyclopentanecarboxylic acid3400-45-156 % similar Cyclobutanecarboxylic acid3721-95-756 % similar Cycloheptanecarboxylic acid1460-16-854 % similar Cyclohexanecarboxylic acid26764-36-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Thiodipropionic acid111-17-1 1,1'-Dimethyl 2,2'-thiobis(acetate)16002-29-2

Elsewhere

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