2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

C13H16ClNOS2 — CID 103344884

IUPAC2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCC(C(=O)Cc2ccncc2Cl)SC1C
InChIInChI=1S/C13H16ClNOS2/c1-8-9(2)18-13(7-17-8)12(16)5-10-3-4-15-6-11(10)14/h3-4,6,8-9,13H,5,7H2,1-2H3
InChIKeyMTABJNCAHXDWTJ-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.47
Rot. Bonds3

About 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (PubChem CID 103344884) has the molecular formula C13H16ClNOS2 and a molecular weight of 301.86 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
PubChem CID103344884
Molecular FormulaC13H16ClNOS2
Molecular Weight301.86 g/mol
Exact Mass301.04
IUPAC Name2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCC(C(=O)Cc2ccncc2Cl)SC1C
InChIInChI=1S/C13H16ClNOS2/c1-8-9(2)18-13(7-17-8)12(16)5-10-3-4-15-6-11(10)14/h3-4,6,8-9,13H,5,7H2,1-2H3
InChIKeyMTABJNCAHXDWTJ-UHFFFAOYSA-N
XLogP3.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone
CID 80622646
(5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone
CID 103344915
2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine
CID 103346179
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
CID 103344738
N-[2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 103346402
2-(3-chloro-4-pyridinyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450636
1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
CID 112655389
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047726
2-(3-chloro-4-pyridinyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]-N-methylacetamide
CID 122134810
1-(1-amino-3-methylcyclohexyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 116579224
1-[(3-chloro-4-pyridinyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426538

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (CID 103344884) is 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is CC1SCC(C(=O)Cc2ccncc2Cl)SC1C.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is MTABJNCAHXDWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS2/c1-8-9(2)18-13(7-17-8)12(16)5-10-3-4-15-6-11(10)14/h3-4,6,8-9,13H,5,7H2,1-2H3.
What are the key properties of 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 301.86 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 103344884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).