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

C12H15NOS2 — CID 115385930

IUPAC(3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
SMILESCCC1SCCSC1C(=O)c1cccnc1
InChIInChI=1S/C12H15NOS2/c1-2-10-12(16-7-6-15-10)11(14)9-4-3-5-13-8-9/h3-5,8,10,12H,2,6-7H2,1H3
InChIKeyDQHJBFAXNRDMMD-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.89
Rot. Bonds3

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

(3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone (PubChem CID 115385930) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
PubChem CID115385930
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
SMILESCCC1SCCSC1C(=O)c1cccnc1
InChIInChI=1S/C12H15NOS2/c1-2-10-12(16-7-6-15-10)11(14)9-4-3-5-13-8-9/h3-5,8,10,12H,2,6-7H2,1H3
InChIKeyDQHJBFAXNRDMMD-UHFFFAOYSA-N
XLogP2.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

(3-methyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
CID 115385690
(3-ethyl-1,4-dithian-2-yl)-quinolin-3-ylmethanone
CID 115386029
(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
CID 103344738
2,3-dihydrofuran-4-yl-(3-ethyl-1,4-dithian-2-yl)methanone
CID 130579316
iodoethane;pyridine-3-carboxylic acid
CID 158495952
pyridin-3-yl(spiro[3.3]heptan-2-yl)methanone
CID 164649275
(3-methylcyclopentyl)-pyridin-3-ylmethanone
CID 65402744
3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione
CID 58332847
N-(4-ethylcyclohexyl)pyridine-3-carboxamide
CID 25237064
1-(3-ethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanamine
CID 104736697
(4-ethoxyoxan-4-yl)-pyridin-3-ylmethanone
CID 116748823
2-pyridin-3-ylpent-1-en-3-one
CID 155931297

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone (CID 115385930) is (3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone is CCC1SCCSC1C(=O)c1cccnc1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone?
The InChIKey is DQHJBFAXNRDMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-2-10-12(16-7-6-15-10)11(14)9-4-3-5-13-8-9/h3-5,8,10,12H,2,6-7H2,1H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone?
(3-ethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone has a molecular weight of 253.39 g/mol, XLogP of 2.89, 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)-pyridin-3-ylmethanone is sourced from PubChem (CID 115385930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).