3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

C9H7ClN2OS — CID 2739037

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(SCc2ncon2)cc1
InChIInChI=1S/C9H7ClN2OS/c10-7-1-3-8(4-2-7)14-5-9-11-6-13-12-9/h1-4,6H,5H2
InChIKeyUXCOHNAZTJWCSG-UHFFFAOYSA-N
MW226.69 g/mol
LogP3.02
Rot. Bonds3

About 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 2739037) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID2739037
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(SCc2ncon2)cc1
InChIInChI=1S/C9H7ClN2OS/c10-7-1-3-8(4-2-7)14-5-9-11-6-13-12-9/h1-4,6H,5H2
InChIKeyUXCOHNAZTJWCSG-UHFFFAOYSA-N
XLogP3.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 2739037) is 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is Clc1ccc(SCc2ncon2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is UXCOHNAZTJWCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c10-7-1-3-8(4-2-7)14-5-9-11-6-13-12-9/h1-4,6H,5H2.
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 226.69 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2739037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).