1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one

C15H11F5N2OS2 — CID 162194519

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one
SMILESO=C(Cc1cccc(S(F)(F)(F)(F)F)c1)Cc1ccc2nnsc2c1
InChIInChI=1S/C15H11F5N2OS2/c16-25(17,18,19,20)13-3-1-2-10(8-13)6-12(23)7-11-4-5-14-15(9-11)24-22-21-14/h1-5,8-9H,6-7H2
InChIKeyQSDCBEFPBCIFLO-UHFFFAOYSA-N
MW394.39 g/mol
LogP5.70
Rot. Bonds5

About 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one

1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one (PubChem CID 162194519) has the molecular formula C15H11F5N2OS2 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one
PubChem CID162194519
Molecular FormulaC15H11F5N2OS2
Molecular Weight394.39 g/mol
Exact Mass394.02
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one
SMILESO=C(Cc1cccc(S(F)(F)(F)(F)F)c1)Cc1ccc2nnsc2c1
InChIInChI=1S/C15H11F5N2OS2/c16-25(17,18,19,20)13-3-1-2-10(8-13)6-12(23)7-11-4-5-14-15(9-11)24-22-21-14/h1-5,8-9H,6-7H2
InChIKeyQSDCBEFPBCIFLO-UHFFFAOYSA-N
XLogP5.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one (CID 162194519) is 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one is O=C(Cc1cccc(S(F)(F)(F)(F)F)c1)Cc1ccc2nnsc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one?
The InChIKey is QSDCBEFPBCIFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N2OS2/c16-25(17,18,19,20)13-3-1-2-10(8-13)6-12(23)7-11-4-5-14-15(9-11)24-22-21-14/h1-5,8-9H,6-7H2.
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one?
1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one has a molecular weight of 394.39 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 162194519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).