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123570-86-5 | 3-Pentanone, 1-[(phenylmethyl)thio]-
CAS No: 123570-86-5 Catalog No: AG000KTJ MDL No:
Product Description
Catalog Number:
AG000KTJ
Chemical Name:
3-Pentanone, 1-[(phenylmethyl)thio]-
CAS Number:
123570-86-5
Molecular Formula:
C12H16OS
Molecular Weight:
208.3198
IUPAC Name:
1-benzylsulfanylpentan-3-one
InChI:
InChI=1S/C12H16OS/c1-2-12(13)8-9-14-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChI Key:
OIOYPWAZNIAFKK-UHFFFAOYSA-N
SMILES:
CCC(=O)CCSCc1ccccc1
Properties
Complexity:
162
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.092g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
208.319g/mol
Monoisotopic Mass:
208.092g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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