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Chemical ID: 5069417
Chemical ID:
5069417
Name [?]:
ethyl 3-oxo-3-(2-thienyl)propanoate
SMILES [?]:
CCOC(=O)CC(=O)c1cccs1
InChi [?]:
InChI=1/C9H10O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,6,7,9,4,8,5,3,13/rA:13nCCOCOCCOCCCCS/rB:s1;s2;s3;d4;s4;s6;d7;s7;d9;s10;d11;s9s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10O3S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.04954 |
Area: | 376.37 |
Solvation: | -3.35972 |
Coulombic: | -24.7092 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 198.24 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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