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116233-34-2 | Benzene, [1-[[(1,1-dimethylethyl)thio]methyl]ethenyl]-
CAS No: 116233-34-2 Catalog No: AG000BZX MDL No:
Product Description
Catalog Number:
AG000BZX
Chemical Name:
Benzene, [1-[[(1,1-dimethylethyl)thio]methyl]ethenyl]-
CAS Number:
116233-34-2
Molecular Formula:
C13H18S
Molecular Weight:
206.3470
IUPAC Name:
3-tert-butylsulfanylprop-1-en-2-ylbenzene
InChI:
InChI=1S/C13H18S/c1-11(10-14-13(2,3)4)12-8-6-5-7-9-12/h5-9H,1,10H2,2-4H3
InChI Key:
YNFIWOPYSWVCHT-UHFFFAOYSA-N
SMILES:
C=C(c1ccccc1)CSC(C)(C)C
Properties
Complexity:
182
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.113g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.347g/mol
Monoisotopic Mass:
206.113g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
25.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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