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88096-95-1 | Benzene, [(4,4-dimethyl-2-pentynyl)thio]-
CAS No: 88096-95-1 Catalog No: AG004G8O MDL No:
Product Description
Catalog Number:
AG004G8O
Chemical Name:
Benzene, [(4,4-dimethyl-2-pentynyl)thio]-
CAS Number:
88096-95-1
Molecular Formula:
C13H16S
Molecular Weight:
204.3311
IUPAC Name:
4,4-dimethylpent-2-ynylsulfanylbenzene
InChI:
InChI=1S/C13H16S/c1-13(2,3)10-7-11-14-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3
InChI Key:
UVZQUMVCZLWAAK-UHFFFAOYSA-N
SMILES:
CC(C#CCSc1ccccc1)(C)C
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.097g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.331g/mol
Monoisotopic Mass:
204.097g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
25.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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