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| CAS No.: | 19647-70-2 |
|---|---|
| Name: | S-(acetamidomethyl)-L-cysteine |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C6H12N2O3S |
| Molecular Weight: | 192.239 |
| Synonyms: | S-(Acetamidomethyl)-L-cysteine;Alanine,3-[(acetamidomethyl)thio]-, L- (8CI);S-(Acetamidomethyl)cysteine;(2S)-3-{[(acetylamino)methyl]sulfanyl}-2-ammoniopropanoate; |
| EINECS: | 243-201-0 |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 423.731 °C at 760 mmHg |
| Flash Point: | 210.065 °C |
| PSA: | 126.95000 |
| LogP: | 0.25200 |
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Specification
The S-Acetamidomethyl-L-Cysteine monohydrate, with the CAS registry number 19647-70-2 and EINECS registry number 243-201-0, has the systematic name of (2S)-3-{[(acetylamino)methyl]sulfanyl}-2-ammoniopropanoate. And the molecular formula of the chemical is C6H12N2O3S.
The characteristics of S-Acetamidomethyl-L-Cysteine monohydrate are as followings: (1)ACD/LogP: -0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.8; (4)ACD/LogD (pH 7.4): -2.84; (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: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 82.91 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 46.52 cm3; (15)Molar Volume: 146.1 cm3; (16)Polarizability: 18.44×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.315 g/cm3; (19)Flash Point: 229.9 °C; (20)Enthalpy of Vaporization: 78.52 kJ/mol; (21)Boiling Point: 456.5 °C at 760 mmHg; (22)Vapour Pressure: 1.33E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NCSC[C@@H](C(=O)[O-])[NH3+])C
(2)InChI: InChI=1/C6H12N2O3S/c1-4(9)8-3-12-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
(3)InChIKey: QFQYGJMNIDGZSG-YFKPBYRVBW