2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole

C9H7ClN2OS — CID 779819

IUPAC2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C9H7ClN2OS/c1-14-9-12-11-8(13-9)6-4-2-3-5-7(6)10/h2-5H,1H3
InChIKeySVTIZJQBSVPETN-UHFFFAOYSA-N
MW226.69 g/mol
LogP3.11
Rot. Bonds2

About 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole

2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 779819) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID779819
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C9H7ClN2OS/c1-14-9-12-11-8(13-9)6-4-2-3-5-7(6)10/h2-5H,1H3
InChIKeySVTIZJQBSVPETN-UHFFFAOYSA-N
XLogP3.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole (CID 779819) is 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole is CSc1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is SVTIZJQBSVPETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-14-9-12-11-8(13-9)6-4-2-3-5-7(6)10/h2-5H,1H3.
What are the key properties of 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole?
2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 226.69 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 779819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).