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80611-68-3 | Benzo(b)thiophene, butyl-
CAS No: 80611-68-3 Catalog No: AG005KEN MDL No:
Product Description
Catalog Number:
AG005KEN
Chemical Name:
Benzo(b)thiophene, butyl-
CAS Number:
80611-68-3
Molecular Formula:
C12H14S
Molecular Weight:
190.3046
IUPAC Name:
2-butyl-1-benzothiophene
InChI:
InChI=1S/C12H14S/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3
InChI Key:
YDANFNUATFWKJU-UHFFFAOYSA-N
SMILES:
CCCCc1cc2c(s1)cccc2
Properties
Complexity:
155
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.082g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
190.304g/mol
Monoisotopic Mass:
190.082g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
28.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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