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2-(1,1-Dioxidotetrahydrothiophen-3-yl)acetic Acid

2-(1,1-Dioxidotetrahydrothiophen-3-yl)acetic Acid - CAS 4785-66-4

Catalog:	BB026413
Product Name:	2-(1,1-Dioxidotetrahydrothiophen-3-yl)acetic Acid
CAS:	4785-66-4
Synonyms:	2-(1,1-dioxo-3-thiolanyl)acetic acid; 2-(1,1-dioxothiolan-3-yl)acetic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-(1,1-dioxothiolan-3-yl)acetic acid
Description:	2-(1,1-Dioxidotetrahydrothiophen-3-yl)acetic Acid (CAS# 4785-66-4) is a useful research chemical.
Molecular Weight:	178.21
Molecular Formula:	C6H10O4S
Canonical SMILES:	C1CS(=O)(=O)CC1CC(=O)O
InChI:	InChI=1S/C6H10O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2,(H,7,8)
InChI Key:	BWWAVFYRWZYKFE-UHFFFAOYSA-N
Boiling Point:	464.6 °C at 760 mmHg
Density:	1.397 g/cm³
LogP:	0.97660

Publication Number	Title	Priority Date
WO-2020150626-A1	Imidazo[1,2-a]pyridinyl derivatives as irak4 inhibitors	20190118
TW-201803866-A	Novel substituted benzimidazole, preparation method thereof, pharmaceutical preparation containing the same, and use thereof for preparing medicament	20160531
WO-2017207340-A1	Novel substituted benzimidazole, methods for the production thereof, pharmaceutical preparations containing same, and use thereof to produce medicaments	20160531
CA-2384291-A1	Quinazoline derivatives and their use as pharmaceuticals	19990921
CZ-20021009-A3	Quinazoline derivatives, process for their preparation and their use as pharmaceuticals	19990921

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]
DBCO-PEG4-NHS ester
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	248
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.02997997
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.02997997
Rotatable Bond Count:	2
Topological Polar Surface Area:	79.8 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5