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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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Also known as: 18829-79-3, (2r)-2-acetamido-3-sulfanylpropanoic acid;hydrochloride, N-acetyl-cysteine hydrochloride, Schembl692009, Dtxsid00172175

Molecular Formula

C₅H₁₀ClNO₃S

Molecular Weight

199.66 g/mol

InChI Key

BNAZKIJXZHLHTG-WCCKRBBISA-N

1 2D Structure

L-Cysteine, N-Acetyl-, Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-acetamido-3-sulfanylpropanoic acid;hydrochloride

2.1.2 InChI

InChI=1S/C5H9NO3S.ClH/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);1H/t4-;/m0./s1

2.1.3 InChI Key

BNAZKIJXZHLHTG-WCCKRBBISA-N

2.1.4 Canonical SMILES

CC(=O)NC(CS)C(=O)O.Cl

2.1.5 Isomeric SMILES

CC(=O)N[C@@H](CS)C(=O)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 18829-79-3

2. (2r)-2-acetamido-3-sulfanylpropanoic Acid;hydrochloride

3. N-acetyl-cysteine Hydrochloride

4. Schembl692009

5. Dtxsid00172175

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₀ClNO₃S
Molecular Weight	199.66 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	199.0069920 g/mol
Monoisotopic Mass	199.0069920 g/mol
Topological Polar Surface Area	67.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	148
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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L-Cysteine, N-Acetyl-, Hydrochloride

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