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125509-42-4 | Thiophene, 3-butyl-4-methyl-, 1,1-dioxide
CAS No: 125509-42-4 Catalog No: AG000NR3 MDL No:
Product Description
Catalog Number:
AG000NR3
Chemical Name:
Thiophene, 3-butyl-4-methyl-, 1,1-dioxide
CAS Number:
125509-42-4
Molecular Formula:
C9H14O2S
Molecular Weight:
186.2713
IUPAC Name:
3-butyl-4-methylthiophene 1,1-dioxide
InChI:
InChI=1S/C9H14O2S/c1-3-4-5-9-7-12(10,11)6-8(9)2/h6-7H,3-5H2,1-2H3
InChI Key:
DDYWRWHSGNBXRO-UHFFFAOYSA-N
SMILES:
CCCCC1=CS(=O)(=O)C=C1C
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.071g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.269g/mol
Monoisotopic Mass:
186.071g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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