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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Related Compounds

3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid
CID 79950602
8-(2-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 61006257
1-(2-methoxyanilino)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
CID 61006030
2-(2-methoxyanilino)bicyclo[3.1.0]hexane-2-carbonitrile
CID 112740282
1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile
CID 64751479
1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile
CID 64515205
1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile
CID 106872841
1-cyano-N-(2-methoxyphenyl)cyclobutane-1-carboxamide
CID 78994745
3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 54887403
methyl 1-(2-methoxyanilino)cyclopropane-1-carboxylate
CID 103439505
1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
N-(1-cyanocycloheptyl)-2-methoxybenzenesulfonamide
CID 75508306

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).