Sodium 1-butanethiolate - CAS 4779-86-6

Catalog:	BB026399
Product Name:	Sodium 1-butanethiolate
CAS:	4779-86-6
Synonyms:	sodium;butane-1-thiolate

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Computed Properties

IUPAC Name:	sodium;butane-1-thiolate
Description:	Sodium 1-butanethiolate (CAS# 4779-86-6 ) is a useful research chemical.
Molecular Weight:	112.17
Molecular Formula:	C4H9NaS
Canonical SMILES:	CCCC[S-].[Na+]
InChI:	InChI=1S/C4H10S.Na/c1-2-3-4-5;/h5H,2-4H2,1H3;/q;+1/p-1
InChI Key:	VTLWRSNWWLIJTQ-UHFFFAOYSA-M
Boiling Point:	98.2 °C at 760 mmHg
Density:	0.83 g/cm³
LogP:	1.98400

Publication Number	Title	Priority Date
WO-2021105376-A1	Improved process for preparing unsymmetrical dialkyl sulfides	20191128
KR-20190052505-A	Naphthalene derivatives having substituted amine groups and organic light-emitting diode including the same	20171108
KR-20190006360-A	Compound for organic optoelectronic device, composition for organic optoelectronic device and organic optoelectronic device and display device	20170710
KR-20180099564-A	Hetero cyclic compound and organic light emitting device comprising the same	20170228
JP-2018095631-A	Phenol derivative production method	20161214

PMID	Publication Date	Title	Journal
17226927	20070101	Electrophilic reactions of skin-sensitizing sultones	Chemical research in toxicology

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	17
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.03226574
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.03226574
Rotatable Bond Count:	2
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0