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15084-80-7 | 2-Propanone, 1-[[4-(1,1-dimethylethyl)phenyl]thio]-
CAS No: 15084-80-7 Catalog No: AG001MWN MDL No:MFCD04275073
Product Description
Catalog Number:
AG001MWN
Chemical Name:
2-Propanone, 1-[[4-(1,1-dimethylethyl)phenyl]thio]-
CAS Number:
15084-80-7
Molecular Formula:
C13H18OS
Molecular Weight:
222.3464
MDL Number:
MFCD04275073
IUPAC Name:
1-(4-tert-butylphenyl)sulfanylpropan-2-one
InChI:
InChI=1S/C13H18OS/c1-10(14)9-15-12-7-5-11(6-8-12)13(2,3)4/h5-8H,9H2,1-4H3
InChI Key:
FYQFRDATIPSZSY-UHFFFAOYSA-N
SMILES:
CC(=O)CSc1ccc(cc1)C(C)(C)C
NSC Number:
108939
Properties
Complexity:
209
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.108g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.346g/mol
Monoisotopic Mass:
222.108g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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