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2598-44-9 | Homocysteine, S-(2-hydroxyethyl)-
CAS No: 2598-44-9 Catalog No: AG002RA3 MDL No:
Product Description
Catalog Number:
AG002RA3
Chemical Name:
Homocysteine, S-(2-hydroxyethyl)-
CAS Number:
2598-44-9
Molecular Formula:
C6H13NO3S
Molecular Weight:
179.2373
IUPAC Name:
2-amino-4-(2-hydroxyethylsulfanyl)butanoic acid
InChI:
InChI=1S/C6H13NO3S/c7-5(6(9)10)1-3-11-4-2-8/h5,8H,1-4,7H2,(H,9,10)
InChI Key:
WKECILUJKOJNGE-UHFFFAOYSA-N
SMILES:
OCCSCC[C@@H](C(=O)O)N
Properties
Complexity:
120
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.062g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
179.234g/mol
Monoisotopic Mass:
179.062g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.6
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