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14475-59-3 | Ethanethioic acid, S-(4-bromobutyl) ester
CAS No: 14475-59-3 Catalog No: AG001K3X MDL No:
Product Description
Catalog Number:
AG001K3X
Chemical Name:
Ethanethioic acid, S-(4-bromobutyl) ester
CAS Number:
14475-59-3
Molecular Formula:
C6H11BrOS
Molecular Weight:
211.1199
IUPAC Name:
S-(4-bromobutyl) ethanethioate
InChI:
InChI=1S/C6H11BrOS/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChI Key:
ABARMQVSPZAYRI-UHFFFAOYSA-N
SMILES:
BrCCCCSC(=O)C
Properties
Complexity:
85.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.971g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
211.117g/mol
Monoisotopic Mass:
209.971g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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