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CAS No.: | 7728-98-5 |
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Name: | S-methylcysteine |
Article Data: | 57 |
Molecular Structure: | |
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 |
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, |