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87943-38-2 | 1,3-Propanediol, 1-[(4-methylphenyl)thio]-, diacetate
CAS No: 87943-38-2 Catalog No: AG004GRS MDL No:
Product Description
Catalog Number:
AG004GRS
Chemical Name:
1,3-Propanediol, 1-[(4-methylphenyl)thio]-, diacetate
CAS Number:
87943-38-2
Molecular Formula:
C14H22O6S
Molecular Weight:
318.3859
IUPAC Name:
acetic acid;1-(4-methylphenyl)sulfanylpropane-1,3-diol
InChI:
InChI=1S/C10H14O2S.2C2H4O2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11;2*1-2(3)4/h2-5,10-12H,6-7H2,1H3;2*1H3,(H,3,4)
InChI Key:
OKODHFFWNKIYFC-UHFFFAOYSA-N
SMILES:
CC(=O)O.CC(=O)O.OCCC(Sc1ccc(cc1)C)O
Properties
Complexity:
164
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.114g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
318.384g/mol
Monoisotopic Mass:
318.114g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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