CAS 4785-67-5 1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid (HCID 428044)

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Basic information

CAS: 4785-67-5
Standard SMILES: O=C(O)C1CCS(=O)(=O)C1
InChIKey: ASRQWTBGINUTIX-UHFFFAOYSA-N
Molecular formula: C5H8O4S
Average molar mass: 164.18 g/mol
Monoisotopic mass: 164.01432974

Names & identifiers

Preferred name: 1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
IUPAC: 1,1-dioxothiolane-3-carboxylic acid
English name: Tetrahydrothiophene-3-carboxylic acid 1,1-dioxide
Molecular formula: C5H8O4S
Molecular weight: 164.18

Names & synonyms

1,1-dioxo-1lambda6-thiolane-3-carboxylic acidRefChem:410284827-002-14785-67-5tetrahydrothiophene-3-carboxylic acid 1,1-dioxide1,1-dioxothiolane-3-carboxylic acidMFCD068097481,1-Dioxotetrahydrothiophene-3-carboxylic acid1,1-Dioxo-tetrahydro-1lambda*6*-thiophene-3-carboxylic acid1,1-Dioxo-tetrahydro-thiophene-3-carboxylic acid3-Thiophenecarboxylicacid, tetrahydro-, 1,1-dioxide1,1-dioxo-1??-thiolane-3-carboxylic acid

Show more names

Tetrahydrothiophen-3-carboxylic acid 1,1-dioxideTetrahydro-3-thiophenecarboxylic acid 1,1-dioxide1,1-DIOXO-TETRAHYDRO-1Λ6-THIOPHENE-3-CARBOXYLIC ACIDAzetidin-3-ylmethyl-methyl-carbamic acid tert-butyl estertetrahydrothiophene-3-carboxylic acid 1,1-dioxide(SALTDATA: FREE)tetrahydro-3-Thiophenecarboxylic acid 1,1-dioxide (7CI 8CI 9CI ACI)3-Thiophenecarboxylic acid, tetrahydro-, 1,1-dioxide (7CI, 8CI, 9CI, ACI)

F3204-0008SCHEMBL283932TETRAHYDROTHIOPHENE-3-CARBOXYLICACID1,1-DIOXIDEDTXSID20330235ASRQWTBGINUTIX-UHFFFAOYSA-NHMS1698N05SBB010446STK787931

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 235

Physicochemical properties

Melting point: 141 · 141-142 °C
Boiling point: 465 · 465.0±38.0 °C(Predicted)
Density: 1.526 · 1.526±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.5 · 3.50±0.20(Predicted)
Appearance: Light brown to brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.