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

C16H13ClN2OS — CID 8708248

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(SCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H13ClN2OS/c1-11-6-8-12(9-7-11)15-18-16(20-19-15)21-10-13-4-2-3-5-14(13)17/h2-9H,10H2,1H3
InChIKeyDONFQNWYTPQVLT-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.99
Rot. Bonds4

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

5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 8708248) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID8708248
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(SCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H13ClN2OS/c1-11-6-8-12(9-7-11)15-18-16(20-19-15)21-10-13-4-2-3-5-14(13)17/h2-9H,10H2,1H3
InChIKeyDONFQNWYTPQVLT-UHFFFAOYSA-N
XLogP4.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 8708248) is 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(SCc3ccccc3Cl)n2)cc1.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is DONFQNWYTPQVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-11-6-8-12(9-7-11)15-18-16(20-19-15)21-10-13-4-2-3-5-14(13)17/h2-9H,10H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 316.81 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8708248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).