3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile

C13H16N2O3S — CID 63923259

IUPAC3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
SMILESCOc1cccc(NC2(C#N)CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16N2O3S/c1-18-12-5-2-4-11(8-12)15-13(9-14)6-3-7-19(16,17)10-13/h2,4-5,8,15H,3,6-7,10H2,1H3
InChIKeyUAIXOYHGQFSMMJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.58
Rot. Bonds3

About 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile

3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile (PubChem CID 63923259) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
PubChem CID63923259
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
SMILESCOc1cccc(NC2(C#N)CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16N2O3S/c1-18-12-5-2-4-11(8-12)15-13(9-14)6-3-7-19(16,17)10-13/h2,4-5,8,15H,3,6-7,10H2,1H3
InChIKeyUAIXOYHGQFSMMJ-UHFFFAOYSA-N
XLogP1.58
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile
CID 65075260
3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid
CID 63910469
1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile
CID 54887116
3-cyclopropyl-1-(3-methoxyanilino)cyclohexane-1-carbonitrile
CID 64625229
1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile
CID 63922863
1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999180
3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile
CID 63922864
N-(1-cyanocycloheptyl)-3-methoxybenzamide
CID 60967258
4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982863
4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982906
1-(1,2-dihydroacenaphthylen-1-yl)-4-(3-methoxyanilino)piperidine-4-carbonitrile
CID 18782402

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile?
The IUPAC name of 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile (CID 63923259) is 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile.
What is the SMILES notation for 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile?
The canonical SMILES for 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile is COc1cccc(NC2(C#N)CCCS(=O)(=O)C2)c1.
What is the InChIKey of 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile?
The InChIKey is UAIXOYHGQFSMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-12-5-2-4-11(8-12)15-13(9-14)6-3-7-19(16,17)10-13/h2,4-5,8,15H,3,6-7,10H2,1H3.
What are the key properties of 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile?
3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile has a molecular weight of 280.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile is sourced from PubChem (CID 63923259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).