Dimethyl 2- (1,3-Dithiole) Phosphonate

CAT: 0127-OR1024109-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1024109-01Size:100 mg

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CAS Number

133113-76-5

Synonyms

2-dimethoxyphosphoryl-1,3-dithiole

Purity

97%

Smiles

COP(=O)(C1SC=CS1)OC

Chemical Information

Phosphonic acid, 1,3-dithiol-2-yl-, dimethyl ester

CAS Number	133113-76-5
PubChem CID	10921801
IUPAC Name	2-dimethoxyphosphoryl-1,3-dithiole
Molecular Formula	C5H9O3PS2
Molecular Weight	212.2
XLogP	0.8
Topological Polar Surface Area	86.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	11
Formal Charge	0
Complexity	190

SMILES

COP(=O)(C1SC=CS1)OC

InChI

InChI=1S/C5H9O3PS2/c1-7-9(6,8-2)5-10-3-4-11-5/h3-5H,1-2H3

InChIKey

ZQRMTDYBPMYORJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 133113-76-5

CID: 10921801

Formula: C5H9O3PS2

MW: 212.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.2
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	211.97307349
Monoisotopic Mass	211.97307349
Topological Polar Surface Area	86.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	190
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1009209-01	1,3-Dithiole-2-Thione
OR1038310-01	Dimethyl (3-cyanobenzyl) phosphonate
OR10760	Dimethyl (3-carboxypropyl) phosphonate
OR10771	Dimethyl (3-methylbenzyl) phosphonate
OR10759	Dimethyl (2-carboxyethyl) phosphonate
OR10764	Dimethyl (2-hydroxyethyl) phosphonate
OR10770	Dimethyl (2-methylbenzyl) phosphonate
OR10780	Dimethyl (2-trimethylsilyloxycarbonylethyl) phosphonate
OR10777-01	Dimethyl (2-oxo-3-phenoxyprop-1-yl) phosphonate
PC5961-01	Dimethyl (3,3-difluoro-2-oxohept-1-yl) phosphonate

Catalog	Name
sc-487802	Dimethyl 2- (1,3-Dithiole) phosphonate
JH233213	Dimethyl [1- (methoxycarbonyl) ethyl]phosphonate
447112-01	Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl) phosphonate
163860	Dimethyl (3-phenoxy-2-oxoproyl) phosphonate
TRC-D476695-50G	Dimethyl (3-phenoxy-2-oxoproyl)phosphonate
010407	Dimethyl (3,3-difluoro-2-oxoheptyl) phosphonate
abx182429-01	Dimethyl (1-Diazo-2-Oxopropyl)Phosphonate
TRC-D471800-250MG	Dimethyl(3,3-difluoro-2-oxoheptyl)phosphonate
447107-01	Dimethyl (1-Diazo-2-oxopropyl) phosphonate
sc-498702	Dimethyl (3,3-difluoro-2-oxoheptyl) phosphonate-d7