3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol

C12H24N2O2S — CID 148653650

IUPAC3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol
SMILESSCCCN1CCN(CCCOCC2CO2)C1
InChIInChI=1S/C12H24N2O2S/c17-8-2-4-14-6-5-13(11-14)3-1-7-15-9-12-10-16-12/h12,17H,1-11H2
InChIKeyNMJYFLGGKNRDMZ-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.69
Rot. Bonds9

About 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol

3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol (PubChem CID 148653650) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol
PubChem CID148653650
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol
SMILESSCCCN1CCN(CCCOCC2CO2)C1
InChIInChI=1S/C12H24N2O2S/c17-8-2-4-14-6-5-13(11-14)3-1-7-15-9-12-10-16-12/h12,17H,1-11H2
InChIKeyNMJYFLGGKNRDMZ-UHFFFAOYSA-N
XLogP0.69
TPSA28.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol?
The IUPAC name of 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol (CID 148653650) is 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol.
What is the SMILES notation for 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol?
The canonical SMILES for 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol is SCCCN1CCN(CCCOCC2CO2)C1.
What is the InChIKey of 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol?
The InChIKey is NMJYFLGGKNRDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c17-8-2-4-14-6-5-13(11-14)3-1-7-15-9-12-10-16-12/h12,17H,1-11H2.
What are the key properties of 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol?
3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol has a molecular weight of 260.40 g/mol, XLogP of 0.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(oxiran-2-ylmethoxy)propyl]imidazolidin-1-yl]propane-1-thiol is sourced from PubChem (CID 148653650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).