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88939-01-9 | 4-Pentenethioic acid, 2-acetyl-, S-(1,1-dimethylethyl) ester
CAS No: 88939-01-9 Catalog No: AG0047Z3 MDL No:
Product Description
Catalog Number:
AG0047Z3
Chemical Name:
4-Pentenethioic acid, 2-acetyl-, S-(1,1-dimethylethyl) ester
CAS Number:
88939-01-9
Molecular Formula:
C11H18O2S
Molecular Weight:
214.3244
IUPAC Name:
S-tert-butyl 2-acetylpent-4-enethioate
InChI:
InChI=1S/C11H18O2S/c1-6-7-9(8(2)12)10(13)14-11(3,4)5/h6,9H,1,7H2,2-5H3
InChI Key:
PYRMEFFDHBDHDK-UHFFFAOYSA-N
SMILES:
C=CCC(C(=O)SC(C)(C)C)C(=O)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:
214.103g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.323g/mol
Monoisotopic Mass:
214.103g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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