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828936-70-5 | Butanedioic acid, 2-mercapto-3-(methylthio)-
CAS No: 828936-70-5 Catalog No: AG004VDS MDL No:
Product Description
Catalog Number:
AG004VDS
Chemical Name:
Butanedioic acid, 2-mercapto-3-(methylthio)-
CAS Number:
828936-70-5
Molecular Formula:
C5H8O4S2
Molecular Weight:
196.2446
IUPAC Name:
2-methylsulfanyl-3-sulfanylbutanedioic acid
InChI:
InChI=1S/C5H8O4S2/c1-11-3(5(8)9)2(10)4(6)7/h2-3,10H,1H3,(H,6,7)(H,8,9)
InChI Key:
WCIUOTNYAFVYAJ-UHFFFAOYSA-N
SMILES:
CSC(C(C(=O)O)S)C(=O)O
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.986g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
196.235g/mol
Monoisotopic Mass:
195.986g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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