2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile

C13H16N2O3S — CID 81298951

IUPAC2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H16N2O3S/c1-18-12-3-2-10(9-14)13(8-12)15-11-4-6-19(16,17)7-5-11/h2-3,8,11,15H,4-7H2,1H3
InChIKeyQKPUOQNPUOJXBQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.56
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile

2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile (PubChem CID 81298951) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile
PubChem CID81298951
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H16N2O3S/c1-18-12-3-2-10(9-14)13(8-12)15-11-4-6-19(16,17)7-5-11/h2-3,8,11,15H,4-7H2,1H3
InChIKeyQKPUOQNPUOJXBQ-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile (CID 81298951) is 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile?
The InChIKey is QKPUOQNPUOJXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-12-3-2-10(9-14)13(8-12)15-11-4-6-19(16,17)7-5-11/h2-3,8,11,15H,4-7H2,1H3.
What are the key properties of 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile?
2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile is sourced from PubChem (CID 81298951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).