(5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone

C13H17NOS2 — CID 103344915

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone
SMILESCc1ccncc1C(=O)C1CSC(C)C(C)S1
InChIInChI=1S/C13H17NOS2/c1-8-4-5-14-6-11(8)13(15)12-7-16-9(2)10(3)17-12/h4-6,9-10,12H,7H2,1-3H3
InChIKeyIEUKCAGWSYYGPE-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.20
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone

(5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone (PubChem CID 103344915) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone
PubChem CID103344915
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone
SMILESCc1ccncc1C(=O)C1CSC(C)C(C)S1
InChIInChI=1S/C13H17NOS2/c1-8-4-5-14-6-11(8)13(15)12-7-16-9(2)10(3)17-12/h4-6,9-10,12H,7H2,1-3H3
InChIKeyIEUKCAGWSYYGPE-UHFFFAOYSA-N
XLogP3.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Metyrapone
CID 4174
3-Acetylpyridine
CID 9589
Phenyl-3-pyridinylmethanone
CID 21540
3-Acetyl-6-methylpyridine
CID 95292
5,8-Isoquinolinedione
CID 5766
1-(Pyridin-3-yl)butan-1-one
CID 459502
Di-3-pyridinylmethanone
CID 298471
2-(Benzylsulfanyl)nicotinaldehyde
CID 4531915
(2e)-3-Phenyl-1-(pyridin-3-yl)prop-2-en-1-one
CID 5355549
1-(4-Pyridinyl)-1-butanone
CID 15551
1-(Pyridin-3-yl)butane-1,3-dione
CID 300160
3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one
CID 5369165

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone (CID 103344915) is (5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone is Cc1ccncc1C(=O)C1CSC(C)C(C)S1.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone?
The InChIKey is IEUKCAGWSYYGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-8-4-5-14-6-11(8)13(15)12-7-16-9(2)10(3)17-12/h4-6,9-10,12H,7H2,1-3H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone?
(5,6-dimethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methanone has a molecular weight of 267.42 g/mol, XLogP of 3.20, 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)-(4-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 103344915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).