1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride

C13H25ClN2O2S — CID 119472660

IUPAC1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
SMILESCC1CNCCN1C(=O)CSCC1CCCCO1.Cl
InChIInChI=1S/C13H24N2O2S.ClH/c1-11-8-14-5-6-15(11)13(16)10-18-9-12-4-2-3-7-17-12;/h11-12,14H,2-10H2,1H3;1H
InChIKeyQMLVHLCAQLPCRN-UHFFFAOYSA-N
MW308.88 g/mol
LogP1.53
Rot. Bonds4

About 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride

1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride (PubChem CID 119472660) has the molecular formula C13H25ClN2O2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
PubChem CID119472660
Molecular FormulaC13H25ClN2O2S
Molecular Weight308.88 g/mol
Exact Mass308.13
IUPAC Name1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
SMILESCC1CNCCN1C(=O)CSCC1CCCCO1.Cl
InChIInChI=1S/C13H24N2O2S.ClH/c1-11-8-14-5-6-15(11)13(16)10-18-9-12-4-2-3-7-17-12;/h11-12,14H,2-10H2,1H3;1H
InChIKeyQMLVHLCAQLPCRN-UHFFFAOYSA-N
XLogP1.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpiperazin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 63951169
1-[(2R)-2-methylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone
CID 82704997
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 120738860
2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119453049
2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-morpholin-4-ylethanone
CID 119473244
1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119468814
2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472598
1-(4-aminopiperidin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119375866
1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 155957890
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
N-(2-methylpiperidin-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 120599932
3-cyclohexyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672939

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride?
The IUPAC name of 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride (CID 119472660) is 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride?
The canonical SMILES for 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride is CC1CNCCN1C(=O)CSCC1CCCCO1.Cl.
What is the InChIKey of 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride?
The InChIKey is QMLVHLCAQLPCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S.ClH/c1-11-8-14-5-6-15(11)13(16)10-18-9-12-4-2-3-7-17-12;/h11-12,14H,2-10H2,1H3;1H.
What are the key properties of 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride?
1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride has a molecular weight of 308.88 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride is sourced from PubChem (CID 119472660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).