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Chemical ID: 4099414
Chemical ID:
4099414
Name [?]:
4-[(4-fluorophenyl)methyl]-5,9-dithiabicyclo[4.3.0]nona-3,7,10-trien-2-one
SMILES [?]:
c1cc(ccc1Cc2cc(=O)c3c(s2)ccs3)F
InChi [?]:
InChI=1/C14H9FOS2/c15-10-3-1-9(2-4-10)7-11-8-12(16)14-13(18-11)5-6-17-14/h1-6,8H,7H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,15,16,7,9,6,3,8,10,13,12,18,11,17,14/E:(1,2)(3,4)/rA:18nCCCCCCCCCCOCCSCCSF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s10;d12;s8s13;s13;d15;s12s16;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9FOS2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.02406 |
Area: | 433.242 |
Solvation: | -2.807 |
Coulombic: | -14.2545 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 276.351 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.9 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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