3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile

C13H16N2OS — CID 79949762

IUPAC3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile
SMILESCOc1ccccc1NC1(C#N)CSC(C)C1
InChIInChI=1S/C13H16N2OS/c1-10-7-13(8-14,9-17-10)15-11-5-3-4-6-12(11)16-2/h3-6,10,15H,7,9H2,1-2H3
InChIKeyQATKLZLRVUGJIM-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.89
Rot. Bonds3

About 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile

3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile (PubChem CID 79949762) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile
PubChem CID79949762
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile
SMILESCOc1ccccc1NC1(C#N)CSC(C)C1
InChIInChI=1S/C13H16N2OS/c1-10-7-13(8-14,9-17-10)15-11-5-3-4-6-12(11)16-2/h3-6,10,15H,7,9H2,1-2H3
InChIKeyQATKLZLRVUGJIM-UHFFFAOYSA-N
XLogP2.89
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile?
The IUPAC name of 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile (CID 79949762) is 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile.
What is the SMILES notation for 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile?
The canonical SMILES for 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile is COc1ccccc1NC1(C#N)CSC(C)C1.
What is the InChIKey of 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile?
The InChIKey is QATKLZLRVUGJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10-7-13(8-14,9-17-10)15-11-5-3-4-6-12(11)16-2/h3-6,10,15H,7,9H2,1-2H3.
What are the key properties of 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile?
3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile has a molecular weight of 248.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyanilino)-5-methylthiolane-3-carbonitrile is sourced from PubChem (CID 79949762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).