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168030-27-1 | Ethanethioic acid, 2-hydroxy-, S-(phenylmethyl) ester
CAS No: 168030-27-1 Catalog No: AG001XR2 MDL No:
Product Description
Catalog Number:
AG001XR2
Chemical Name:
Ethanethioic acid, 2-hydroxy-, S-(phenylmethyl) ester
CAS Number:
168030-27-1
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
IUPAC Name:
S-benzyl 2-hydroxyethanethioate
InChI:
InChI=1S/C9H10O2S/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChI Key:
UBQBDDWEGGMQML-UHFFFAOYSA-N
SMILES:
OCC(=O)SCc1ccccc1
Properties
Complexity:
142
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
182.237g/mol
Monoisotopic Mass:
182.04g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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