Chemical ID: 4761901

CCOC(=O)c1c2c(c(s1)SC(C)C)C(=O)CCC2
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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Descriptor Annotations

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