4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile

C13H16N2O2S — CID 43410411

IUPAC4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O2S/c1-15(13-6-7-18(16,17)10-13)9-12-4-2-11(8-14)3-5-12/h2-5,13H,6-7,9-10H2,1H3
InChIKeyFQQADJWXMVJDJU-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.18
Rot. Bonds3

About 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile

4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile (PubChem CID 43410411) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
PubChem CID43410411
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O2S/c1-15(13-6-7-18(16,17)10-13)9-12-4-2-11(8-14)3-5-12/h2-5,13H,6-7,9-10H2,1H3
InChIKeyFQQADJWXMVJDJU-UHFFFAOYSA-N
XLogP1.18
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile
CID 42919726
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile
CID 79122853
2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 94725143
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018452
N-methyl-1,1-dioxo-N-(quinolin-6-ylmethyl)thiolan-3-amine
CID 46981762
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 102769896
4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile
CID 134713575
5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine
CID 77085463
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983820

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile (CID 43410411) is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile is CN(Cc1ccc(C#N)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile?
The InChIKey is FQQADJWXMVJDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-15(13-6-7-18(16,17)10-13)9-12-4-2-11(8-14)3-5-12/h2-5,13H,6-7,9-10H2,1H3.
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile?
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 43410411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).