(1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine

C14H16N2O2S — CID 115336525

IUPAC(1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine
SMILESNC(c1cnc2ccccc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O2S/c15-14(11-5-6-19(17,18)9-11)12-7-10-3-1-2-4-13(10)16-8-12/h1-4,7-8,11,14H,5-6,9,15H2
InChIKeyFLLUFEOCYRJNHZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.67
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine

(1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine (PubChem CID 115336525) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine
PubChem CID115336525
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine
SMILESNC(c1cnc2ccccc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O2S/c15-14(11-5-6-19(17,18)9-11)12-7-10-3-1-2-4-13(10)16-8-12/h1-4,7-8,11,14H,5-6,9,15H2
InChIKeyFLLUFEOCYRJNHZ-UHFFFAOYSA-N
XLogP1.67
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine?
The IUPAC name of (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine (CID 115336525) is (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine is NC(c1cnc2ccccc2c1)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine?
The InChIKey is FLLUFEOCYRJNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-14(11-5-6-19(17,18)9-11)12-7-10-3-1-2-4-13(10)16-8-12/h1-4,7-8,11,14H,5-6,9,15H2.
What are the key properties of (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine?
(1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine has a molecular weight of 276.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine is sourced from PubChem (CID 115336525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).