2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine

C13H20N2O2S — CID 116821405

IUPAC2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine
SMILESCNCC(c1ccccn1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H20N2O2S/c1-14-10-12(13-4-2-3-7-15-13)11-5-8-18(16,17)9-6-11/h2-4,7,11-12,14H,5-6,8-10H2,1H3
InChIKeySCXQIZOJKBFCAG-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.21
Rot. Bonds4

About 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine

2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine (PubChem CID 116821405) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine
PubChem CID116821405
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine
SMILESCNCC(c1ccccn1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H20N2O2S/c1-14-10-12(13-4-2-3-7-15-13)11-5-8-18(16,17)9-6-11/h2-4,7,11-12,14H,5-6,8-10H2,1H3
InChIKeySCXQIZOJKBFCAG-UHFFFAOYSA-N
XLogP1.21
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
CID 43511597
2-(1-cyclopropylpropyl)pyridine
CID 154455035
1-(1,1-dioxothiolan-3-yl)-2-pyridin-2-ylpropan-1-ol
CID 66460317
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine
CID 66446243
2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 79448612
2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 79439602
2-[1-(oxan-4-yl)propyl]pyridine
CID 135227952
(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide
CID 39996283
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine
CID 62528237
1-cyclopropyl-2-(1-pyridin-2-ylethylamino)ethanol
CID 63294348
2-pyridin-2-yl-2-(thian-4-yl)ethanamine
CID 83822942
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94148998

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine (CID 116821405) is 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine is CNCC(c1ccccn1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine?
The InChIKey is SCXQIZOJKBFCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-14-10-12(13-4-2-3-7-15-13)11-5-8-18(16,17)9-6-11/h2-4,7,11-12,14H,5-6,8-10H2,1H3.
What are the key properties of 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine?
2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine has a molecular weight of 268.38 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine is sourced from PubChem (CID 116821405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).