(4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone

C13H12F2N2OS — CID 105100918

IUPAC(4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone
SMILESCC(C)(C)c1nnsc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H12F2N2OS/c1-13(2,3)12-11(19-17-16-12)10(18)9-7(14)5-4-6-8(9)15/h4-6H,1-3H3
InChIKeyZORZMDNEVBCHTI-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.34
Rot. Bonds2

About (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone

(4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone (PubChem CID 105100918) has the molecular formula C13H12F2N2OS and a molecular weight of 282.31 g/mol. Its IUPAC name is (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name(4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone
PubChem CID105100918
Molecular FormulaC13H12F2N2OS
Molecular Weight282.31 g/mol
Exact Mass282.06
IUPAC Name(4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone
SMILESCC(C)(C)c1nnsc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H12F2N2OS/c1-13(2,3)12-11(19-17-16-12)10(18)9-7(14)5-4-6-8(9)15/h4-6H,1-3H3
InChIKeyZORZMDNEVBCHTI-UHFFFAOYSA-N
XLogP3.34
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone?
The IUPAC name of (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone (CID 105100918) is (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone.
What is the SMILES notation for (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone?
The canonical SMILES for (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone is CC(C)(C)c1nnsc1C(=O)c1c(F)cccc1F.
What is the InChIKey of (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone?
The InChIKey is ZORZMDNEVBCHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2OS/c1-13(2,3)12-11(19-17-16-12)10(18)9-7(14)5-4-6-8(9)15/h4-6H,1-3H3.
What are the key properties of (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone?
(4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone has a molecular weight of 282.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 105100918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).