1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone

C11H16N2OS2 — CID 79972065

IUPAC1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
SMILESCCn1ccnc1CC(=O)C1CSCCS1
InChIInChI=1S/C11H16N2OS2/c1-2-13-4-3-12-11(13)7-9(14)10-8-15-5-6-16-10/h3-4,10H,2,5-8H2,1H3
InChIKeyAVIQGFAISCMLOL-UHFFFAOYSA-N
MW256.40 g/mol
LogP1.86
Rot. Bonds4

About 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone

1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone (PubChem CID 79972065) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
PubChem CID79972065
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
SMILESCCn1ccnc1CC(=O)C1CSCCS1
InChIInChI=1S/C11H16N2OS2/c1-2-13-4-3-12-11(13)7-9(14)10-8-15-5-6-16-10/h3-4,10H,2,5-8H2,1H3
InChIKeyAVIQGFAISCMLOL-UHFFFAOYSA-N
XLogP1.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclobutyl-2-(1-ethylimidazol-2-yl)ethanone
CID 79744561
1-(3-bicyclo[3.1.0]hexanyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 115783536
1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone
CID 115385686
[(2R)-1,4-dithian-2-yl]-[(2R)-2-(1-ethylimidazol-2-yl)piperidin-1-yl]methanone
CID 124742119
1-(4-tert-butylcyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744289
2-(1-ethylimidazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105115224
1-(4,4-difluorocyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 105115196
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79970332
1-(1,4-dimethylpiperazin-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744941
1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone
CID 79971152
1-[2-(aminomethyl)cyclopentyl]-2-(1-ethylimidazol-2-yl)ethanone
CID 116584210
1-(4-butylcyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 115783452

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone (CID 79972065) is 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone is CCn1ccnc1CC(=O)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone?
The InChIKey is AVIQGFAISCMLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS2/c1-2-13-4-3-12-11(13)7-9(14)10-8-15-5-6-16-10/h3-4,10H,2,5-8H2,1H3.
What are the key properties of 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone?
1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone has a molecular weight of 256.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone is sourced from PubChem (CID 79972065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).