4-Oxotetrahydrothiophene-3-carbonitrile - CAS 16563-14-7

Catalog:	BB012202
Product Name:	4-Oxotetrahydrothiophene-3-carbonitrile
CAS:	16563-14-7
Synonyms:	4-oxothiolane-3-carbonitrile

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Computed Properties

IUPAC Name:	4-oxothiolane-3-carbonitrile
Description:	4-Oxotetrahydrothiophene-3-carbonitrile (CAS# 16563-14-7) is a useful research chemical.
Molecular Weight:	127.16
Molecular Formula:	C5H5NOS
Canonical SMILES:	C1C(C(=O)CS1)C#N
InChI:	InChI=1S/C5H5NOS/c6-1-4-2-8-3-5(4)7/h4H,2-3H2
InChI Key:	OHPSBDAUCJNDHP-UHFFFAOYSA-N
Boiling Point:	125 °C / 1 mmHg
Melting Point:	71 °C
Purity:	95 %
Density:	1.29 g/cm³
MDL:	MFCD00059049
LogP:	0.44208

Publication Number	Title	Priority Date
WO-2018076247-A1	A weak electron-donating building block, copolymers thereof and their preparation methods as well as their applications	20161027
AU-2016287581-A1	Bicyclic lactams and methods of use thereof	20150702
AU-2016287581-A9	Bicyclic lactams and methods of use thereof	20150702
AU-2016287581-B2	Bicyclic lactams and methods of use thereof	20150702
AU-2019203444-A1	Bicyclic lactams and methods of use thereof	20150702

PMID	Publication Date	Title	Journal
21391581	20110401	Facile synthesis of 3-alkoxy-4-cyanothiophenes as new building blocks for donor-acceptor conjugated systems	Organic letters

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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:	157
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.00918496
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	127.00918496
Rotatable Bond Count:	0
Topological Polar Surface Area:	66.2 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4