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189440-90-2 | 3-Pentenethioic acid, 4-methyl-, S-(4-bromophenyl) ester
CAS No: 189440-90-2 Catalog No: AG002DO6 MDL No:
Product Description
Catalog Number:
AG002DO6
Chemical Name:
3-Pentenethioic acid, 4-methyl-, S-(4-bromophenyl) ester
CAS Number:
189440-90-2
Molecular Formula:
C12H13BrOS
Molecular Weight:
285.2000
IUPAC Name:
S-(4-bromophenyl) 4-methylpent-3-enethioate
InChI:
InChI=1S/C12H13BrOS/c1-9(2)3-8-12(14)15-11-6-4-10(13)5-7-11/h3-7H,8H2,1-2H3
InChI Key:
HQRYBIHXUWISJE-UHFFFAOYSA-N
SMILES:
O=C(Sc1ccc(cc1)Br)CC=C(C)C
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.987g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.199g/mol
Monoisotopic Mass:
283.987g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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