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2444-37-3 | 2-(Methylthio)acetic acid
CAS No: 2444-37-3 Catalog No: AG003C1K MDL No:MFCD00075444
Product Description
Catalog Number:
AG003C1K
Chemical Name:
2-(Methylthio)acetic acid
CAS Number:
2444-37-3
Molecular Formula:
C3H6O2S
Molecular Weight:
106.1435
MDL Number:
MFCD00075444
IUPAC Name:
2-methylsulfanylacetic acid
InChI:
InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
InChI Key:
HGTBAIVLETUVCG-UHFFFAOYSA-N
SMILES:
CSCC(=O)O
EC Number:
219-483-6
UNII:
UMV7E1UCUX
NSC Number:
263480
Properties
Complexity:
52.8
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
106.009g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
106.139g/mol
Monoisotopic Mass:
106.009g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
Literature
| Title | Journal |
|---|---|
| Optimization of ultrasound assisted-emulsification-dispersive liquid-liquid microextraction by experimental design methodologies for the determination of sulfur compounds in wines by gas chromatography-mass spectrometry. | Analytica chimica acta 20101217 |
| Structure of the transition state analog of medium-chain acyl-CoA dehydrogenase. Crystallographic and molecular orbital studies on the charge-transfer complex of medium-chain acyl-CoA dehydrogenase with 3-thiaoctanoyl-CoA. | Journal of biochemistry 20030801 |
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