Ethoxycarbonyl isothiocyanate - CAS 16182-04-0

Catalog:	BB011785
Product Name:	Ethoxycarbonyl isothiocyanate
CAS:	16182-04-0
Synonyms:	ethyl N-(sulfanylidenemethylidene)carbamate

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Computed Properties

IUPAC Name:	ethyl N-(sulfanylidenemethylidene)carbamate
Description:	Ethoxycarbonyl isothiocyanate (CAS# 16182-04-0) is a compound useful in organic synthesis.
Molecular Weight:	131.15
Molecular Formula:	C4H5NO2S
Canonical SMILES:	CCOC(=O)N=C=S
InChI:	InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3
InChI Key:	BDTDECDAHYOJRO-UHFFFAOYSA-N
Boiling Point:	155.3 °C at 760 mmHg
Density:	1.112 g/cm³
Appearance:	Light yellow oil
MDL:	MFCD00004814
LogP:	1.24570

Publication Number	Title	Priority Date
CN-112209862-A	Preparation process of alkoxycarbonyl thiourea	20201028
CN-111416153-A	Silicon-cyanogen electrolyte additive of high-voltage lithium ion battery, electrolyte and battery thereof	20200522
CN-113461673-A	Compound and application thereof	20200331
US-2021292332-A1	Heterocyclic Adenosine Receptor Antagonists	20200316
CN-113380964-A	Organic electroluminescent device	20200309

PMID	Publication Date	Title	Journal
22346938	20120201	Ethyl N-[(benz-yloxy)thio-carbon-yl]carbamate	Acta crystallographica. Section E, Structure reports online
21913331	20111209	Identification of inhibitors of the Leishmania cdc2-related protein kinase CRK3	ChemMedChem
21588305	20100710	A monoclinic polymorph of N-eth-oxy-carbonyl-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thio-urea	Acta crystallographica. Section E, Structure reports online
21579260	20100430	4-Carbethoxy-1-[4-(N,N-dimethylamino)benzoyl]thiosemicarbazide	Acta crystallographica. Section E, Structure reports online
21580320	20100206	N-Carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]thiourea	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Sulfur Compounds

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3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[832739-83-0]
3-[(4-Chlorophenyl)sulfonyl]-5-methoxyaniline
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol
[1778-09-2]
4'-(Methylthio)acetophenone
[874-87-3]
4-(Methylthio)benzyl chloride

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P272, P280, P285, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P304+P341, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.00409958
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	131.00409958
Rotatable Bond Count:	2
Topological Polar Surface Area:	70.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3