2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole

C11H11FN2OS2 — CID 683741

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(C)s2)cc1F
InChIInChI=1S/C11H11FN2OS2/c1-7-13-14-11(17-7)16-6-8-3-4-10(15-2)9(12)5-8/h3-5H,6H2,1-2H3
InChIKeyHEGQMHYCIFNPEL-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.29
Rot. Bonds4

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 683741) has the molecular formula C11H11FN2OS2 and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID683741
Molecular FormulaC11H11FN2OS2
Molecular Weight270.35 g/mol
Exact Mass270.03
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(C)s2)cc1F
InChIInChI=1S/C11H11FN2OS2/c1-7-13-14-11(17-7)16-6-8-3-4-10(15-2)9(12)5-8/h3-5H,6H2,1-2H3
InChIKeyHEGQMHYCIFNPEL-UHFFFAOYSA-N
XLogP3.29
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 683741) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole is COc1ccc(CSc2nnc(C)s2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is HEGQMHYCIFNPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS2/c1-7-13-14-11(17-7)16-6-8-3-4-10(15-2)9(12)5-8/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 270.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 683741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).