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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

1 API Suppliers
1 USDMF

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Zinc77302414

Molecular Formula

C₉H₁₉NO₅S₂

Molecular Weight

285.4 g/mol

InChI Key

PNNYLESRYVKAAF-UHFFFAOYSA-N

1 2D Structure

Mts-Peg5000

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(2-methoxyethoxy)ethyl]-3-methylsulfonylsulfanylpropanamide

2.1.2 InChI

InChI=1S/C9H19NO5S2/c1-14-6-7-15-5-4-10-9(11)3-8-16-17(2,12)13/h3-8H2,1-2H3,(H,10,11)

2.1.3 InChI Key

PNNYLESRYVKAAF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COCCOCCNC(=O)CCSS(=O)(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Zinc77302414

2.3 Create Date

2013-11-01

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₉NO₅S₂
Molecular Weight	285.4 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	285.07046505 g/mol
Monoisotopic Mass	285.07046505 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	299
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