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755710-39-5 | Ethyl 1-Thio-D-glucuronide
CAS No: 755710-39-5 Catalog No: AG005AS3 MDL No:
Product Description
Catalog Number:
AG005AS3
Chemical Name:
Ethyl 1-Thio-D-glucuronide
CAS Number:
755710-39-5
Molecular Formula:
C8H14O6S
Molecular Weight:
238.2582
IUPAC Name:
(3S,4S,5S,6S)-6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C8H14O6S/c1-2-15-8-5(11)3(9)4(10)6(14-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5-,6?,8-/m0/s1
InChI Key:
XJFLTPWYCFDKGU-YHRIYALFSA-N
SMILES:
CCS[C@@H]1OC(C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
238.051g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
238.254g/mol
Monoisotopic Mass:
238.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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