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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

2 API Suppliers, 2 USDMF

2 API Suppliers
2 USDMF

Synopsis

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Chemistry

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Also known as: Schembl10441385

Molecular Formula

C₃H₄N₂O₂S

Molecular Weight

132.14 g/mol

InChI Key

OPBKNMADLYAGCV-UHFFFAOYSA-N

1 2D Structure

2-Nitro-4,5-Dihydro-1,3-Thiazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-nitro-4,5-dihydro-1,3-thiazole

2.1.2 InChI

InChI=1S/C3H4N2O2S/c6-5(7)3-4-1-2-8-3/h1-2H2

2.1.3 InChI Key

OPBKNMADLYAGCV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CSC(=N1)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl10441385

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₃H₄N₂O₂S
Molecular Weight	132.14 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	131.99934855 g/mol
Monoisotopic Mass	131.99934855 g/mol
Topological Polar Surface Area	83.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	139
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