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Basic Information
CAS No.: 23127-41-5
Name: N-acetyl-S-allylcysteine
Article Data: 8
Molecular Structure:
Molecular Structure of 23127-41-5 (N-acetyl-S-allylcysteine)
Formula: C8H13NO3S
Molecular Weight: 203.262
Synonyms: N-Acetyl-S-allyl-L-cysteine;L-Cysteine, N-acetyl-S-2-propenyl-;(2R)-2-Acetamido-3-prop-2-enylsulfanylpropanoic acid;AC1L48EX;
Density: 1.191 g/cm3
Boiling Point: 444 °C at 760 mmHg
Flash Point: 222.3 °C
PSA: 91.70000
LogP: 0.88580
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Specification

The L-Cysteine,N-acetyl-S-2-propen-1-yl- with CAS registry number of 23127-41-5 is also known as N-Acetyl-S-allylcysteine. The IUPAC name is (2R)-2-Acetamido-3-prop-2-enylsulfanylpropanoic acid. In addition, the formula is C8H13NO3S and the molecular weight is 203.26.

Physical properties about L-Cysteine,N-acetyl-S-2-propen-1-yl- are: (1)ACD/LogP: 0.71; (2)ACD/LogD (pH 5.5): -1.81; (3)ACD/LogD (pH 7.4): -2.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.521; (12)Molar Refractivity: 51.98 cm3; (13)Molar Volume: 170.5 cm3; (14)Surface Tension: 45.1 dyne/cm; (15)Density: 1.191 g/cm3; (16)Flash Point: 222.3 °C; (17)Enthalpy of Vaporization: 76.93 kJ/mol; (18)Boiling Point: 444 °C at 760 mmHg; (19)Vapour Pressure: 4.01E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)NC(CSCC=C)C(=O)O
2. Isomeric SMILES: CC(=O)N[C@@H](CSCC=C)C(=O)O
3. InChI: InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1
4. InChIKey: LKRAEHUDIUJBSF-ZETCQYMHSA-N