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RG6 : Summary
Code
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RG6
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One-letter code
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X
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Molecule name
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2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol
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Systematic names
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Formula
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C8 H3 Cl F6 O S2
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Formal charge
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0
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Molecular weight
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328.682 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Oc1c(SC(F)(F)F)cc(cc1Cl)SC(F)(F)F |
SMILES
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CACTVS |
3.385 |
Oc1c(Cl)cc(SC(F)(F)F)cc1SC(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c(cc(c(c1SC(F)(F)F)O)Cl)SC(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
Oc1c(Cl)cc(SC(F)(F)F)cc1SC(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c(cc(c(c1SC(F)(F)F)O)Cl)SC(F)(F)F |
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IUPAC InChI | InChI=1S/C8H3ClF6OS2/c9-4-1-3(17-7(10,11)12)2-5(6(4)16)18-8(13,14)15/h1-2,16H |
IUPAC InChI key | VFNOHWLGFSZWDJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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21 (18 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2023-05-09
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Last modified at
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2023-06-09
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Status
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Released
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Obsoleted
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Not Assigned
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