(3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone

C16H17NOS2 — CID 115386029

IUPAC(3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone
SMILESCCC1SCCSC1C(=O)c1cnc2ccccc2c1
InChIInChI=1S/C16H17NOS2/c1-2-14-16(20-8-7-19-14)15(18)12-9-11-5-3-4-6-13(11)17-10-12/h3-6,9-10,14,16H,2,7-8H2,1H3
InChIKeyKUCIBKPBWZPZQF-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.04
Rot. Bonds3

About (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone

(3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone (PubChem CID 115386029) has the molecular formula C16H17NOS2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone
PubChem CID115386029
Molecular FormulaC16H17NOS2
Molecular Weight303.45 g/mol
Exact Mass303.08
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone
SMILESCCC1SCCSC1C(=O)c1cnc2ccccc2c1
InChIInChI=1S/C16H17NOS2/c1-2-14-16(20-8-7-19-14)15(18)12-9-11-5-3-4-6-13(11)17-10-12/h3-6,9-10,14,16H,2,7-8H2,1H3
InChIKeyKUCIBKPBWZPZQF-UHFFFAOYSA-N
XLogP4.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone (CID 115386029) is (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone is CCC1SCCSC1C(=O)c1cnc2ccccc2c1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone?
The InChIKey is KUCIBKPBWZPZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS2/c1-2-14-16(20-8-7-19-14)15(18)12-9-11-5-3-4-6-13(11)17-10-12/h3-6,9-10,14,16H,2,7-8H2,1H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone?
(3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone has a molecular weight of 303.45 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone is sourced from PubChem (CID 115386029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).