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

C12H15NOS2 — CID 103344738

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
SMILESCC1SCC(C(=O)c2cccnc2)SC1C
InChIInChI=1S/C12H15NOS2/c1-8-9(2)16-11(7-15-8)12(14)10-4-3-5-13-6-10/h3-6,8-9,11H,7H2,1-2H3
InChIKeyWQTMLIYHQMUYSS-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.89
Rot. Bonds2

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

(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone (PubChem CID 103344738) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
PubChem CID103344738
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
SMILESCC1SCC(C(=O)c2cccnc2)SC1C
InChIInChI=1S/C12H15NOS2/c1-8-9(2)16-11(7-15-8)12(14)10-4-3-5-13-6-10/h3-6,8-9,11H,7H2,1-2H3
InChIKeyWQTMLIYHQMUYSS-UHFFFAOYSA-N
XLogP2.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5,6-dimethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanone
CID 103344897
(3-methyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
CID 115385690
(3-methylcyclopentyl)-pyridin-3-ylmethanone
CID 65402744
(3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
CID 115385930
oxan-4-yl(pyridin-3-yl)methanone
CID 11321445
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
piperidin-4-yl(pyridin-3-yl)methanone;hydrochloride
CID 46736476
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
N-(2-methylcyclohexyl)pyridine-3-carboxamide
CID 11841361
pyridin-3-yl(spiro[3.3]heptan-2-yl)methanone
CID 164649275
3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione
CID 58332847
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone (CID 103344738) is (5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone is CC1SCC(C(=O)c2cccnc2)SC1C.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone?
The InChIKey is WQTMLIYHQMUYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-8-9(2)16-11(7-15-8)12(14)10-4-3-5-13-6-10/h3-6,8-9,11H,7H2,1-2H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone?
(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone has a molecular weight of 253.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone is sourced from PubChem (CID 103344738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).