1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C12H11FN2OS2 — CID 2969513

IUPAC1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(F)c(C)c2)s1
InChIInChI=1S/C12H11FN2OS2/c1-7-5-9(3-4-10(7)13)11(16)6-17-12-15-14-8(2)18-12/h3-5H,6H2,1-2H3
InChIKeyFDLAKZLIHTZSCA-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.27
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2969513) has the molecular formula C12H11FN2OS2 and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID2969513
Molecular FormulaC12H11FN2OS2
Molecular Weight282.37 g/mol
Exact Mass282.03
IUPAC Name1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(F)c(C)c2)s1
InChIInChI=1S/C12H11FN2OS2/c1-7-5-9(3-4-10(7)13)11(16)6-17-12-15-14-8(2)18-12/h3-5H,6H2,1-2H3
InChIKeyFDLAKZLIHTZSCA-UHFFFAOYSA-N
XLogP3.27
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 2969513) is 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2ccc(F)c(C)c2)s1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is FDLAKZLIHTZSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS2/c1-7-5-9(3-4-10(7)13)11(16)6-17-12-15-14-8(2)18-12/h3-5H,6H2,1-2H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 282.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2969513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).