1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C12H23ClN2OS2 — CID 119398531

IUPAC1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CSCCS2)C1.Cl
InChIInChI=1S/C12H22N2OS2.ClH/c1-13-7-10-3-2-4-14(8-10)12(15)11-9-16-5-6-17-11;/h10-11,13H,2-9H2,1H3;1H
InChIKeyQWJWQISSPIUILI-UHFFFAOYSA-N
MW310.92 g/mol
LogP1.71
Rot. Bonds3

About 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119398531) has the molecular formula C12H23ClN2OS2 and a molecular weight of 310.92 g/mol. Its IUPAC name is 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119398531
Molecular FormulaC12H23ClN2OS2
Molecular Weight310.92 g/mol
Exact Mass310.09
IUPAC Name1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CSCCS2)C1.Cl
InChIInChI=1S/C12H22N2OS2.ClH/c1-13-7-10-3-2-4-14(8-10)12(15)11-9-16-5-6-17-11;/h10-11,13H,2-9H2,1H3;1H
InChIKeyQWJWQISSPIUILI-UHFFFAOYSA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.92
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dithian-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651810
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398426
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone
CID 83135935
3-(methylaminomethyl)piperidine-1-carboxamide
CID 61204552
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 65023448
[3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone
CID 119596392
2-cyclopropyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119398117
cyclopentyl-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]methanone
CID 119396252
[3-(methylaminomethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 61205442
(5R)-5-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 113265200
1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone
CID 124687749
cyclopentyl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538344

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119398531) is 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCCN(C(=O)C2CSCCS2)C1.Cl.
What is the InChIKey of 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is QWJWQISSPIUILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2.ClH/c1-13-7-10-3-2-4-14(8-10)12(15)11-9-16-5-6-17-11;/h10-11,13H,2-9H2,1H3;1H.
What are the key properties of 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 310.92 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119398531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).