3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one

C13H16N2OS — CID 540161

IUPAC3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one
SMILESCC(=O)C(C)C1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C13H16N2OS/c1-9(10(2)16)13(3)15-14-12(17-13)11-7-5-4-6-8-11/h4-9,15H,1-3H3
InChIKeyKHUSVBXALFEWBW-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.63
Rot. Bonds3

About 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one

3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one (PubChem CID 540161) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one
PubChem CID540161
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one
SMILESCC(=O)C(C)C1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C13H16N2OS/c1-9(10(2)16)13(3)15-14-12(17-13)11-7-5-4-6-8-11/h4-9,15H,1-3H3
InChIKeyKHUSVBXALFEWBW-UHFFFAOYSA-N
XLogP2.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one?
The IUPAC name of 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one (CID 540161) is 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one.
What is the SMILES notation for 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one?
The canonical SMILES for 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one is CC(=O)C(C)C1(C)NN=C(c2ccccc2)S1.
What is the InChIKey of 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one?
The InChIKey is KHUSVBXALFEWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9(10(2)16)13(3)15-14-12(17-13)11-7-5-4-6-8-11/h4-9,15H,1-3H3.
What are the key properties of 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one?
3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one has a molecular weight of 248.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)butan-2-one is sourced from PubChem (CID 540161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).