2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone

C14H19NOS — CID 80621591

IUPAC2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone
SMILESCCc1ccc(CC(=O)C2CCCCS2)nc1
InChIInChI=1S/C14H19NOS/c1-2-11-6-7-12(15-10-11)9-13(16)14-5-3-4-8-17-14/h6-7,10,14H,2-5,8-9H2,1H3
InChIKeyKCNGUHFDAZQTLE-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.04
Rot. Bonds4

About 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone

2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone (PubChem CID 80621591) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone
PubChem CID80621591
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone
SMILESCCc1ccc(CC(=O)C2CCCCS2)nc1
InChIInChI=1S/C14H19NOS/c1-2-11-6-7-12(15-10-11)9-13(16)14-5-3-4-8-17-14/h6-7,10,14H,2-5,8-9H2,1H3
InChIKeyKCNGUHFDAZQTLE-UHFFFAOYSA-N
XLogP3.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone (CID 80621591) is 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone is CCc1ccc(CC(=O)C2CCCCS2)nc1.
What is the InChIKey of 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone?
The InChIKey is KCNGUHFDAZQTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-11-6-7-12(15-10-11)9-13(16)14-5-3-4-8-17-14/h6-7,10,14H,2-5,8-9H2,1H3.
What are the key properties of 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone?
2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone has a molecular weight of 249.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 80621591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).