1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol

C13H29NO2S — CID 138727609

IUPAC1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol
SMILESCC(C)CCCOCCOCCNCC(C)S
InChIInChI=1S/C13H29NO2S/c1-12(2)5-4-7-15-9-10-16-8-6-14-11-13(3)17/h12-14,17H,4-11H2,1-3H3
InChIKeyZGQXEYCYYIZWDL-UHFFFAOYSA-N
MW263.45 g/mol
LogP2.36
Rot. Bonds12

About 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol

1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol (PubChem CID 138727609) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol.

Molecular Properties

Compound Name1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol
PubChem CID138727609
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC Name1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol
SMILESCC(C)CCCOCCOCCNCC(C)S
InChIInChI=1S/C13H29NO2S/c1-12(2)5-4-7-15-9-10-16-8-6-14-11-13(3)17/h12-14,17H,4-11H2,1-3H3
InChIKeyZGQXEYCYYIZWDL-UHFFFAOYSA-N
XLogP2.36
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol?
The IUPAC name of 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol (CID 138727609) is 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol.
What is the SMILES notation for 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol?
The canonical SMILES for 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol is CC(C)CCCOCCOCCNCC(C)S.
What is the InChIKey of 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol?
The InChIKey is ZGQXEYCYYIZWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2S/c1-12(2)5-4-7-15-9-10-16-8-6-14-11-13(3)17/h12-14,17H,4-11H2,1-3H3.
What are the key properties of 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol?
1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol has a molecular weight of 263.45 g/mol, XLogP of 2.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]propane-2-thiol is sourced from PubChem (CID 138727609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).