3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one

C9H6ClFN2OS — CID 146385637

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(Cc2c(F)cccc2Cl)ns1
InChIInChI=1S/C9H6ClFN2OS/c10-6-2-1-3-7(11)5(6)4-8-12-9(14)15-13-8/h1-3H,4H2,(H,12,13,14)
InChIKeyXWXZCJBHNYWILE-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.21
Rot. Bonds2

About 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one

3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 146385637) has the molecular formula C9H6ClFN2OS and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one
PubChem CID146385637
Molecular FormulaC9H6ClFN2OS
Molecular Weight244.68 g/mol
Exact Mass243.99
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(Cc2c(F)cccc2Cl)ns1
InChIInChI=1S/C9H6ClFN2OS/c10-6-2-1-3-7(11)5(6)4-8-12-9(14)15-13-8/h1-3H,4H2,(H,12,13,14)
InChIKeyXWXZCJBHNYWILE-UHFFFAOYSA-N
XLogP2.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one (CID 146385637) is 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one is O=c1[nH]c(Cc2c(F)cccc2Cl)ns1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one?
The InChIKey is XWXZCJBHNYWILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2OS/c10-6-2-1-3-7(11)5(6)4-8-12-9(14)15-13-8/h1-3H,4H2,(H,12,13,14).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 244.68 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 146385637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).