2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C11H13N3OS — CID 62694720

IUPAC2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCSCc1noc(-c2cccc(C)c2N)n1
InChIInChI=1S/C11H13N3OS/c1-7-4-3-5-8(10(7)12)11-13-9(6-16-2)14-15-11/h3-5H,6,12H2,1-2H3
InChIKeyCYOSURDHPNEGLG-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.49
Rot. Bonds3

About 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62694720) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62694720
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCSCc1noc(-c2cccc(C)c2N)n1
InChIInChI=1S/C11H13N3OS/c1-7-4-3-5-8(10(7)12)11-13-9(6-16-2)14-15-11/h3-5H,6,12H2,1-2H3
InChIKeyCYOSURDHPNEGLG-UHFFFAOYSA-N
XLogP2.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 62694720) is 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is CSCc1noc(-c2cccc(C)c2N)n1.
What is the InChIKey of 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is CYOSURDHPNEGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7-4-3-5-8(10(7)12)11-13-9(6-16-2)14-15-11/h3-5H,6,12H2,1-2H3.
What are the key properties of 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 235.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62694720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).