1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone

C13H17NOS2 — CID 103344897

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone
SMILESCC1SCC(C(=O)Cc2cccnc2)SC1C
InChIInChI=1S/C13H17NOS2/c1-9-10(2)17-13(8-16-9)12(15)6-11-4-3-5-14-7-11/h3-5,7,9-10,13H,6,8H2,1-2H3
InChIKeyASNSAUKPOUPPJX-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.82
Rot. Bonds3

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone

1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone (PubChem CID 103344897) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone
PubChem CID103344897
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone
SMILESCC1SCC(C(=O)Cc2cccnc2)SC1C
InChIInChI=1S/C13H17NOS2/c1-9-10(2)17-13(8-16-9)12(15)6-11-4-3-5-14-7-11/h3-5,7,9-10,13H,6,8H2,1-2H3
InChIKeyASNSAUKPOUPPJX-UHFFFAOYSA-N
XLogP2.82
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344884
(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
CID 103344738
2-pyridin-3-yl-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115799056
1-(3-bicyclo[3.1.0]hexanyl)-2-pyridin-3-ylethanone
CID 115799097
CID 66868100
CID 66868100
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
1-piperidin-4-yl-2-pyridin-3-ylethanone
CID 83687076
1-(3-ethylcyclopentyl)-2-pyridin-3-ylethanone
CID 104735977
2-pyridin-3-ylacetyl chloride
CID 14697475
1-(4-butylcyclohexyl)-2-pyridin-3-ylethanone
CID 115798988
1-[4-(propylamino)oxolan-3-yl]-2-pyridin-3-ylethanone
CID 116587805
N-ethyl-N-iodo-2-pyridin-3-ylacetamide
CID 143532975

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone (CID 103344897) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone is CC1SCC(C(=O)Cc2cccnc2)SC1C.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone?
The InChIKey is ASNSAUKPOUPPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-9-10(2)17-13(8-16-9)12(15)6-11-4-3-5-14-7-11/h3-5,7,9-10,13H,6,8H2,1-2H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone?
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone has a molecular weight of 267.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone is sourced from PubChem (CID 103344897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).