General Information of the Compound
| Compound ID |
CP0259362
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| Compound Name |
1-[(S)-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl]-3,5-bis(trifluoromethyl)benzene
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| Structure |
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| Formula |
C13H9F6NOS2
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| Molecular Weight |
373.343
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| Canonical SMILES |
[O-][S@@+](\C=C\CCN=C=S)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C13H9F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-7H,1,3H2/b4-2+/t23-/m0/s1
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| InChIKey |
RHGMNEJBFFWLNY-ZGVNINRLSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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