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116178-95-1 | Benzene, 1-[(R)-1-hexyn-1-ylsulfinyl]-4-methyl-
CAS No: 116178-95-1 Catalog No: AG000BUR MDL No:
Product Description
Catalog Number:
AG000BUR
Chemical Name:
Benzene, 1-[(R)-1-hexyn-1-ylsulfinyl]-4-methyl-
CAS Number:
116178-95-1
Molecular Formula:
C13H16OS
Molecular Weight:
220.3305
IUPAC Name:
1-hex-1-ynylsulfinyl-4-methylbenzene
InChI:
InChI=1S/C13H16OS/c1-3-4-5-6-11-15(14)13-9-7-12(2)8-10-13/h7-10H,3-5H2,1-2H3
InChI Key:
QGTSKCYROAJJFD-UHFFFAOYSA-N
SMILES:
CCCCC#C[S@](=O)c1ccc(cc1)C
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.092g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.33g/mol
Monoisotopic Mass:
220.092g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
36.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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