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115219-54-0 | Hexanethioic acid, 2-bromo-, S-methyl ester
CAS No: 115219-54-0 Catalog No: AG000GH4 MDL No:
Product Description
Catalog Number:
AG000GH4
Chemical Name:
Hexanethioic acid, 2-bromo-, S-methyl ester
CAS Number:
115219-54-0
Molecular Formula:
C7H13BrOS
Molecular Weight:
225.1465
IUPAC Name:
S-methyl 2-bromohexanethioate
InChI:
InChI=1S/C7H13BrOS/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3
InChI Key:
WKESYIJWOJXEKT-UHFFFAOYSA-N
SMILES:
CCCCC(C(=O)SC)Br
Properties
Complexity:
106
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.987g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.144g/mol
Monoisotopic Mass:
223.987g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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