O,O'-Diethyl methylphosphonothioate - CAS 6996-81-2

Catalog:	BB034032
Product Name:	O,O'-Diethyl methylphosphonothioate
CAS:	6996-81-2
Synonyms:	diethoxy-methyl-sulfanylidene-lambda5-phosphane

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Computed Properties

IUPAC Name:	diethoxy-methyl-sulfanylidene-λ5-phosphane
Description:	O,O'-Diethyl methylphosphonothioate (CAS# 6996-81-2) is used in molecular docking studies on the evaluation of the carcinogenic potentials of thiophosphonate pesticides.
Molecular Weight:	168.19
Molecular Formula:	C5H13O2PS
Canonical SMILES:	CCOP(=S)(C)OCC
InChI:	InChI=1S/C5H13O2PS/c1-4-6-8(3,9)7-5-2/h4-5H2,1-3H3
InChI Key:	GEDUXIUTPVHAAV-UHFFFAOYSA-N
Boiling Point:	76-79 °C13 mmHg (lit.)
Purity:	95 %
Density:	1.055 g/mL at 25°C(lit.)
MDL:	MFCD00015875
LogP:	2.64930

Publication Number	Title	Priority Date
AU-2014238325-A1	Reactive surface coating having chemical decontamination and biocidal properties	20130315
AU-2014238325-B2	Reactive surface coating having chemical decontamination and biocidal properties	20130315
CA-2902131-A1	Reactive surface coating having chemical decontamination and biocidal properties	20130315
CA-2902131-C	Reactive surface coating having chemical decontamination and biocidal properties	20130315
CN-105101794-A	Reactive surface coating having chemical decontamination and biocidal properties	20130315

PMID	Publication Date	Title	Journal
17266233	20070208	Products of the gas-phase reactions of OH radicals with (C2H5O)2P(S)CH3 and (C2H5O)3PS	The journal of physical chemistry. A
17134163	20061207	Kinetic and product study of the gas-phase reactions of OH radicals, NO(3) radicals, and O(3) with (C(2)H(5)O)(2)P(S)CH(3) and (C(2)H(5)O)(3)PS	The journal of physical chemistry. A

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Related Functional Groups

Phosphorus Compounds

[4671-77-6]
1,4-Butanediphosphonic acid
[1263034-19-0]
3-Methoxybenzylphosphonic acid
[60902-45-6]
n-Nonyl triphenylphosphonium bromide
[3366-72-1]
P-TOLYL-PHOSPHONIC ACID
[124755-24-4]
Ethyl [bis(2,2,2-trifluoroethoxy)phosphinyl]acetate
[35051-50-4]
Ethyl 2-(diethoxyphosphoryl)-3-methylbutanoate

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	106
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.03738782
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.03738782
Rotatable Bond Count:	4
Topological Polar Surface Area:	50.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9