3-Thietanone - CAS 22131-92-6

Catalog:	BB017412
Product Name:	3-Thietanone
CAS:	22131-92-6
Synonyms:	3-thietanone; thietan-3-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	thietan-3-one
Description:	3-Thietanone (CAS# 22131-92-6) is a useful research chemical.
Molecular Weight:	88.13
Molecular Formula:	C3H4OS
Canonical SMILES:	C1C(=O)CS1
InChI:	InChI=1S/C3H4OS/c4-3-1-5-2-3/h1-2H2
InChI Key:	DQOHDRDDPZNSQI-UHFFFAOYSA-N
Boiling Point:	126.7 °C at 760 mmHg
Density:	1.316 g/cm³
Appearance:	Solid
MDL:	MFCD11848696
LogP:	0.30230

Publication Number	Title	Priority Date
WO-2021080929-A1	N-(heteroaryl) quinazolin-2-amine derivatives as lrrk2 inhibitors, pharmaceutical compositions, and uses thereof	20191025
US-2021070743-A1	Rip1 inhibitory compounds and methods for making and using the same	20190906
WO-2021046407-A1	Rip1 inhibitory compounds and methods for making and using the same	20190906
WO-2020204733-A1	A solvent drying composition and processes therfor	20190403
WO-2020185096-A1	An alcohol recovery solution, and method of use therefor	20190308

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	53.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	87.99828592
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	87.99828592
Rotatable Bond Count:	0
Topological Polar Surface Area:	42.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5