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125617-43-8 | Ethanone, 1-[4-[(3-bromopropyl)thio]-2-hydroxy-3-propylphenyl]-
CAS No: 125617-43-8 Catalog No: AG000NYU MDL No:
Product Description
Catalog Number:
AG000NYU
Chemical Name:
Ethanone, 1-[4-[(3-bromopropyl)thio]-2-hydroxy-3-propylphenyl]-
CAS Number:
125617-43-8
Molecular Formula:
C14H19BrO2S
Molecular Weight:
331.2685
IUPAC Name:
1-[4-(3-bromopropylsulfanyl)-2-hydroxy-3-propylphenyl]ethanone
InChI:
InChI=1S/C14H19BrO2S/c1-3-5-12-13(18-9-4-8-15)7-6-11(10(2)16)14(12)17/h6-7,17H,3-5,8-9H2,1-2H3
InChI Key:
KNQROEPUZNODJT-UHFFFAOYSA-N
SMILES:
CCCc1c(SCCCBr)ccc(c1O)C(=O)C
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.029g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.268g/mol
Monoisotopic Mass:
330.029g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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