2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol

C14H20N2O2S — CID 125482847

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
SMILESSCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C14H20N2O2S/c19-11-8-15-4-6-16(7-5-15)12-2-1-3-13-14(12)18-10-9-17-13/h1-3,19H,4-11H2
InChIKeySBBMUGITPYHPLM-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.51
Rot. Bonds3

About 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol

2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol (PubChem CID 125482847) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
PubChem CID125482847
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
SMILESSCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C14H20N2O2S/c19-11-8-15-4-6-16(7-5-15)12-2-1-3-13-14(12)18-10-9-17-13/h1-3,19H,4-11H2
InChIKeySBBMUGITPYHPLM-UHFFFAOYSA-N
XLogP1.51
TPSA24.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol (CID 125482847) is 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol is SCCN1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol?
The InChIKey is SBBMUGITPYHPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c19-11-8-15-4-6-16(7-5-15)12-2-1-3-13-14(12)18-10-9-17-13/h1-3,19H,4-11H2.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol?
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol has a molecular weight of 280.39 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol is sourced from PubChem (CID 125482847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).