3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one

C11H16N2O3S — CID 115047842

IUPAC3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one
SMILESNCc1ccc(C2CCS(=O)(=O)CC2)[nH]c1=O
InChIInChI=1S/C11H16N2O3S/c12-7-9-1-2-10(13-11(9)14)8-3-5-17(15,16)6-4-8/h1-2,8H,3-7,12H2,(H,13,14)
InChIKeyCUKSPKXDTPJEIA-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.13
Rot. Bonds2

About 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one

3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one (PubChem CID 115047842) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one
PubChem CID115047842
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one
SMILESNCc1ccc(C2CCS(=O)(=O)CC2)[nH]c1=O
InChIInChI=1S/C11H16N2O3S/c12-7-9-1-2-10(13-11(9)14)8-3-5-17(15,16)6-4-8/h1-2,8H,3-7,12H2,(H,13,14)
InChIKeyCUKSPKXDTPJEIA-UHFFFAOYSA-N
XLogP0.13
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one?
The IUPAC name of 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one (CID 115047842) is 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one is NCc1ccc(C2CCS(=O)(=O)CC2)[nH]c1=O.
What is the InChIKey of 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one?
The InChIKey is CUKSPKXDTPJEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c12-7-9-1-2-10(13-11(9)14)8-3-5-17(15,16)6-4-8/h1-2,8H,3-7,12H2,(H,13,14).
What are the key properties of 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one?
3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one has a molecular weight of 256.33 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one is sourced from PubChem (CID 115047842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).