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81322-70-5 | Benzaldehyde, 5-(1,1-dimethylethyl)-2-hydroxy-3-(methylthio)-
CAS No: 81322-70-5 Catalog No: AG005AXK MDL No:
Product Description
Catalog Number:
AG005AXK
Chemical Name:
Benzaldehyde, 5-(1,1-dimethylethyl)-2-hydroxy-3-(methylthio)-
CAS Number:
81322-70-5
Molecular Formula:
C12H16O2S
Molecular Weight:
224.3192
IUPAC Name:
5-tert-butyl-2-hydroxy-3-methylsulfanylbenzaldehyde
InChI:
InChI=1S/C12H16O2S/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-7,14H,1-4H3
InChI Key:
SBYDALDMLSBLMU-UHFFFAOYSA-N
SMILES:
CSc1cc(cc(c1O)C=O)C(C)(C)C
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.087g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.318g/mol
Monoisotopic Mass:
224.087g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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