2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone

C13H24N2OS2 — CID 84590447

IUPAC2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone
SMILESCC1CN(C)CC(C)N1C(=O)CC1CSCCS1
InChIInChI=1S/C13H24N2OS2/c1-10-7-14(3)8-11(2)15(10)13(16)6-12-9-17-4-5-18-12/h10-12H,4-9H2,1-3H3
InChIKeyRFGFFKOVVZHFNM-UHFFFAOYSA-N
MW288.48 g/mol
LogP1.78
Rot. Bonds2

About 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone

2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone (PubChem CID 84590447) has the molecular formula C13H24N2OS2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone
PubChem CID84590447
Molecular FormulaC13H24N2OS2
Molecular Weight288.48 g/mol
Exact Mass288.13
IUPAC Name2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone
SMILESCC1CN(C)CC(C)N1C(=O)CC1CSCCS1
InChIInChI=1S/C13H24N2OS2/c1-10-7-14(3)8-11(2)15(10)13(16)6-12-9-17-4-5-18-12/h10-12H,4-9H2,1-3H3
InChIKeyRFGFFKOVVZHFNM-UHFFFAOYSA-N
XLogP1.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dithian-2-yl)propan-2-one;ethane
CID 145332345
(3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978307
2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 97239804
2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone
CID 102553581
2-(chloromethyl)-1,4-dithiane
CID 14743132
1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534268
N-(1,4-dithian-2-ylmethyl)-1,3-dimethylpiperidin-4-amine
CID 115727339
2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 97239921
N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 115868552
4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid
CID 103264360
N-(1,4-dithian-2-ylmethyl)-1-methylpiperidin-4-amine
CID 115727317
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone (CID 84590447) is 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone is CC1CN(C)CC(C)N1C(=O)CC1CSCCS1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone?
The InChIKey is RFGFFKOVVZHFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS2/c1-10-7-14(3)8-11(2)15(10)13(16)6-12-9-17-4-5-18-12/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone?
2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone has a molecular weight of 288.48 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 84590447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).