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7728-98-5

Basic Information
CAS No.: 7728-98-5
Name: S-methylcysteine
Article Data: 57
Molecular Structure:
Molecular Structure of 7728-98-5 (S-methylcysteine)
Formula: C4H9NO2S
Molecular Weight: 135.187
Synonyms: S-Methyl cysteine;
EINECS: 231-787-0
Density: 1.26 g/cm3
Melting Point: 205-207 °C
Boiling Point: 300.3 °C at 760 mmHg
Flash Point: 135.4 °C
PSA: 88.62000
LogP: 0.46160
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Specification

The Cysteine, S-methyl-, with the CAS registry number 7728-98-5, is also known as S-Methyl cysteine. Its EINECS registry number is 231-787-0. This chemical's molecular formula is C4H9NO2S and molecular weight is 135.1848. What's more, its systematic name is called S-Methylcysteine.

Physical properties about Cysteine, S-methyl- are: (1)ACD/LogP: 0.38; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.11; (4)ACD/LogD (pH 7.4): -2.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.84 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 33.63 cm3; (15)Molar Volume: 107.2 cm3; (16)Surface Tension: 53.6 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 135.4 °C; (19)Enthalpy of Vaporization: 59.43 kJ/mol; (20)Boiling Point: 300.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000267 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(N)CSC
(2) InChI: InChI=1/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
(3) InChIKey: IDIDJDIHTAOVLG-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 500mg/kg (500mg/kg)   National Technical Information Service. Vol. AD277-689,