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

C11H12N2OS — CID 20566330

IUPAC3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(SCc2ncon2)c1C
InChIInChI=1S/C11H12N2OS/c1-8-4-3-5-10(9(8)2)15-6-11-12-7-14-13-11/h3-5,7H,6H2,1-2H3
InChIKeyDLMSCWCKYJADIO-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.98
Rot. Bonds3

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

3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 20566330) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID20566330
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(SCc2ncon2)c1C
InChIInChI=1S/C11H12N2OS/c1-8-4-3-5-10(9(8)2)15-6-11-12-7-14-13-11/h3-5,7H,6H2,1-2H3
InChIKeyDLMSCWCKYJADIO-UHFFFAOYSA-N
XLogP2.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 20566330) is 3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1cccc(SCc2ncon2)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is DLMSCWCKYJADIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-4-3-5-10(9(8)2)15-6-11-12-7-14-13-11/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 220.30 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 20566330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).