1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone

C13H20N2OS2 — CID 115385686

IUPAC1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone
SMILESCCCn1ccnc1CC(=O)C1SCCSC1C
InChIInChI=1S/C13H20N2OS2/c1-3-5-15-6-4-14-12(15)9-11(16)13-10(2)17-7-8-18-13/h4,6,10,13H,3,5,7-9H2,1-2H3
InChIKeyMDPMCILYXYXHBV-UHFFFAOYSA-N
MW284.45 g/mol
LogP2.64
Rot. Bonds5

About 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone

1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone (PubChem CID 115385686) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone
PubChem CID115385686
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone
SMILESCCCn1ccnc1CC(=O)C1SCCSC1C
InChIInChI=1S/C13H20N2OS2/c1-3-5-15-6-4-14-12(15)9-11(16)13-10(2)17-7-8-18-13/h4,6,10,13H,3,5,7-9H2,1-2H3
InChIKeyMDPMCILYXYXHBV-UHFFFAOYSA-N
XLogP2.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methyloxolan-2-yl)-2-(1-propylimidazol-2-yl)ethanone
CID 115784823
1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79972065
1-(4-methoxypyrrolidin-2-yl)-2-(1-propylimidazol-2-yl)ethanone
CID 116560631
3-amino-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116584036
5-amino-5-methyl-1-(1-propylimidazol-2-yl)hexan-2-one
CID 116571370
1-morpholin-2-yl-2-(1-propylimidazol-2-yl)ethanone
CID 116561696
1-(cyclopropylmethylamino)-3-(1-propylimidazol-2-yl)propan-2-one
CID 116557654
1-(2,3-dihydro-1H-inden-1-yl)-2-(1-propylimidazol-2-yl)ethanone
CID 79744199
1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 113299349
(E)-1-(1-propylimidazol-2-yl)pent-3-en-2-one
CID 103453243
3-hydroxy-1-(1-propylimidazol-2-yl)pentan-2-one
CID 103452891
1-(1-hydroxycyclohexyl)-2-(1-propylimidazol-2-yl)ethanone
CID 103449553

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone?
The IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone (CID 115385686) is 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone?
The canonical SMILES for 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone is CCCn1ccnc1CC(=O)C1SCCSC1C.
What is the InChIKey of 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone?
The InChIKey is MDPMCILYXYXHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-3-5-15-6-4-14-12(15)9-11(16)13-10(2)17-7-8-18-13/h4,6,10,13H,3,5,7-9H2,1-2H3.
What are the key properties of 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone?
1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone has a molecular weight of 284.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone is sourced from PubChem (CID 115385686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).