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116486-54-5 | Butanoic acid, 3-thietanyl ester
CAS No: 116486-54-5 Catalog No: AG000CLZ MDL No:
Product Description
Catalog Number:
AG000CLZ
Chemical Name:
Butanoic acid, 3-thietanyl ester
CAS Number:
116486-54-5
Molecular Formula:
C7H12O2S
Molecular Weight:
160.2340
IUPAC Name:
thietan-3-yl butanoate
InChI:
InChI=1S/C7H12O2S/c1-2-3-7(8)9-6-4-10-5-6/h6H,2-5H2,1H3
InChI Key:
ZOOBTZNAIZZVHE-UHFFFAOYSA-N
SMILES:
CCCC(=O)OC1CSC1
Properties
Complexity:
121
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.056g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
160.231g/mol
Monoisotopic Mass:
160.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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