Thietane-3-carboxylic Acid - CAS 765-55-9

Catalog:	BB035611
Product Name:	Thietane-3-carboxylic Acid
CAS:	765-55-9
Synonyms:	3-thietanecarboxylic acid; thietane-3-carboxylic acid

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Computed Properties

IUPAC Name:	thietane-3-carboxylic acid
Description:	Thietane-3-carboxylic Acid (CAS# 765-55-9) is a useful research chemical.
Molecular Weight:	118.15
Molecular Formula:	C4H6O2S
Canonical SMILES:	C1C(CS1)C(=O)O
InChI:	InChI=1S/C4H6O2S/c5-4(6)3-1-7-2-3/h3H,1-2H2,(H,5,6)
InChI Key:	BDIPXAVHQNFRNU-UHFFFAOYSA-N
MDL:	MFCD19229335
LogP:	0.43400

Publication Number	Title	Priority Date
WO-2021074281-A1	Substituted azacyles as trmp8 modulators	20191017
AU-2018312680-A1	Pyridine compound substituted with azole	20170810
US-10266542-B2	EZH2 inhibitors	20170315
US-2018265517-A1	EZH2 Inhibitors	20170315
CN-107624113-A	It is used to treat hepatitis b virus infected tetrahydropyridine simultaneously pyrimidine and tetrahydropyridine and pyridine compounds and their as the inhibitor that HBsAg (HBsAg) and HBV DNA is generated	20150504

PMID	Publication Date	Title	Journal
22751994	20120828	Comparison of the reactivity of β-thiolactones and β-lactones toward ring-opening by thiols and amines	Organic & biomolecular chemistry

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Carbonyl Compounds

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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, P310, P312, P321, P322, P330, P332+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	87.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.00885060
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	118.00885060
Rotatable Bond Count:	1
Topological Polar Surface Area:	62.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2