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139625-65-3 | 1,3-Benzenediol, 4-[[(4-methylphenyl)methyl]thio]-
CAS No: 139625-65-3 Catalog No: AG001BF1 MDL No:
Product Description
Catalog Number:
AG001BF1
Chemical Name:
1,3-Benzenediol, 4-[[(4-methylphenyl)methyl]thio]-
CAS Number:
139625-65-3
Molecular Formula:
C14H14O2S
Molecular Weight:
246.3248
IUPAC Name:
4-[(4-methylphenyl)methylsulfanyl]benzene-1,3-diol
InChI:
InChI=1S/C14H14O2S/c1-10-2-4-11(5-3-10)9-17-14-7-6-12(15)8-13(14)16/h2-8,15-16H,9H2,1H3
InChI Key:
NOXJNTBYEYZVLQ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)CSc1ccc(cc1O)O
Properties
Complexity:
226
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.071g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
246.324g/mol
Monoisotopic Mass:
246.071g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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