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100374-44-5 | 2,5-Cyclohexadiene-1,4-dione, 2-[(phenylmethyl)thio]-
CAS No: 100374-44-5 Catalog No: AG0001SU MDL No:
Product Description
Catalog Number:
AG0001SU
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2-[(phenylmethyl)thio]-
CAS Number:
100374-44-5
Molecular Formula:
C13H10O2S
Molecular Weight:
230.2823
IUPAC Name:
2-benzylsulfanylcyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C13H10O2S/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChI Key:
LCKBPPUZJHANLB-UHFFFAOYSA-N
SMILES:
O=C1C=CC(=O)C=C1SCc1ccccc1
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.04g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.281g/mol
Monoisotopic Mass:
230.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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