1,1-Dioxotetrahydrothiophene-3-carboxylic Acid - CAS 4785-67-5
Catalog: |
BB026414 |
Product Name: |
1,1-Dioxotetrahydrothiophene-3-carboxylic Acid |
CAS: |
4785-67-5 |
Synonyms: |
1,1-dioxo-3-thiolanecarboxylic acid; 1,1-dioxothiolane-3-carboxylic acid |
IUPAC Name: | 1,1-dioxothiolane-3-carboxylic acid |
Description: | 1,1-Dioxotetrahydrothiophene-3-carboxylic Acid (CAS# 4785-67-5) is a useful research chemical. |
Molecular Weight: | 164.18 |
Molecular Formula: | C5H8O4S |
Canonical SMILES: | C1CS(=O)(=O)CC1C(=O)O |
InChI: | InChI=1S/C5H8O4S/c6-5(7)4-1-2-10(8,9)3-4/h4H,1-3H2,(H,6,7) |
InChI Key: | ASRQWTBGINUTIX-UHFFFAOYSA-N |
Boiling Point: | 465 °C at 760 mmHg |
Density: | 1.526 g/cm3 |
MDL: | MFCD06809748 |
LogP: | 0.58650 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2019081303-A1 | SUBSTITUTED TRIAZOLE DERIVATIVES AND USES THEREOF | 20171024 |
WO-2019081307-A1 | SUBSTITUTED TRIAZOLE DERIVATIVES AND USES THEREOF | 20171024 |
CA-3084308-A1 | Substituted triazole derivatives and uses thereof | 20171024 |
CA-3084421-A1 | Substituted triazole derivatives and uses thereof | 20171024 |
EP-3700898-A1 | Substituted triazole derivatives and uses thereof | 20171024 |
Complexity: | 235 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 164.01432991 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 164.01432991 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 79.8 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.7 |
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