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130404-97-6 | 1,4-Butanediol, 2-[(phenylmethyl)thio]-, (2R)-
CAS No: 130404-97-6 Catalog No: AG000UDJ MDL No:
Product Description
Catalog Number:
AG000UDJ
Chemical Name:
1,4-Butanediol, 2-[(phenylmethyl)thio]-, (2R)-
CAS Number:
130404-97-6
Molecular Formula:
C11H16O2S
Molecular Weight:
212.3085
IUPAC Name:
(2R)-2-benzylsulfanylbutane-1,4-diol
InChI:
InChI=1S/C11H16O2S/c12-7-6-11(8-13)14-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-/m1/s1
InChI Key:
ARBIBLCCQANWLT-LLVKDONJSA-N
SMILES:
OCC[C@@H](SCc1ccccc1)CO
Properties
Complexity:
135
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
212.087g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
212.307g/mol
Monoisotopic Mass:
212.087g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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