4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid

C10H18N2OS2 — CID 155294676

IUPAC4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid
SMILESS=C(S)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C10H18N2OS2/c14-10(15)12-4-2-11(3-5-12)7-9-1-6-13-8-9/h9H,1-8H2,(H,14,15)
InChIKeyRCMINTKCXBEPTD-UHFFFAOYSA-N
MW246.40 g/mol
LogP0.86
Rot. Bonds2

About 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid

4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid (PubChem CID 155294676) has the molecular formula C10H18N2OS2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid.

Molecular Properties

Compound Name4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid
PubChem CID155294676
Molecular FormulaC10H18N2OS2
Molecular Weight246.40 g/mol
Exact Mass246.09
IUPAC Name4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid
SMILESS=C(S)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C10H18N2OS2/c14-10(15)12-4-2-11(3-5-12)7-9-1-6-13-8-9/h9H,1-8H2,(H,14,15)
InChIKeyRCMINTKCXBEPTD-UHFFFAOYSA-N
XLogP0.86
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(oxolan-3-ylmethyl)pyrrolidine
CID 66580688
4-(cyclohexylmethyl)piperazine-1-carbodithioic acid
CID 155294687
2-[4-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63312870
(2R)-2-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119897523
(3-aminocyclohexyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119897515
morpholin-3-yl-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 119897502
2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide
CID 63342097
3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119897543
1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone
CID 102559116
2-methyl-3-(methylamino)-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119897533
2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
CID 96529063
4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane
CID 62824730

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid?
The IUPAC name of 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid (CID 155294676) is 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid.
What is the SMILES notation for 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid?
The canonical SMILES for 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid is S=C(S)N1CCN(CC2CCOC2)CC1.
What is the InChIKey of 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid?
The InChIKey is RCMINTKCXBEPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS2/c14-10(15)12-4-2-11(3-5-12)7-9-1-6-13-8-9/h9H,1-8H2,(H,14,15).
What are the key properties of 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid?
4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid has a molecular weight of 246.40 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid is sourced from PubChem (CID 155294676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).