Chemical ID: 7123915

COC(=O)C(=O)C=C(c1cccs1)O
Chemical ID:
7123915
Name [?]:
methyl 4-hydroxy-2-oxo-4-(2-thienyl)but-3-enoate
SMILES [?]:
COC(=O)C(=O)C=C(c1cccs1)O
InChi [?]:
InChI=1/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-5,10H,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,12,7,8,5,9,3,14,6,4,2,13/rA:14nCOCOCOCCCCCCSO/rB:s1;s2;d3;s3;d5;s5;w7;s8;d9;s10;d11;s9s12;s8;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8O4S
All Atoms:22
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:5.81709
Area:386.764
Solvation:-3.852
Coulombic:-44.8928
Bond Count [?]
All:14
Single:9
Double:5
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:212.223
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:0.79
LogP (Chemaxon):0.2

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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