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Chemical ID: 4761901
Chemical ID:
4761901
Name [?]:
ethyl 7-isopropylsulfanyl-5-oxo-8-thiabicyclo[4.3.0]nona-6,9-diene-9-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(c(s1)SC(C)C)C(=O)CCC2
InChi [?]:
InChI=1/C14H18O3S2/c1-4-17-13(16)12-9-6-5-7-10(15)11(9)14(19-12)18-8(2)3/h8H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,14,2,18,19,17,12,7,15,8,6,4,9,16,5,3,11,10/E:(2,3)/rA:19nCCOCOCCCCSSCCCCOCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s11;s12;s12;s8;d15;s15;s17;s7s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18O3S2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.16537 |
Area: | 472.193 |
Solvation: | -2.63945 |
Coulombic: | -28.4555 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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