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

C17H37NO4S — CID 155459787

IUPAC1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol
SMILESCC(C)CCCOCCOCCOCCOCCNCC(C)S
InChIInChI=1S/C17H37NO4S/c1-16(2)5-4-7-19-9-11-21-13-14-22-12-10-20-8-6-18-15-17(3)23/h16-18,23H,4-15H2,1-3H3
InChIKeyUDTBYRQEDYCPKE-UHFFFAOYSA-N
MW351.55 g/mol
LogP2.40
Rot. Bonds18

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

1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol (PubChem CID 155459787) has the molecular formula C17H37NO4S and a molecular weight of 351.55 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol.

Molecular Properties

Compound Name1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol
PubChem CID155459787
Molecular FormulaC17H37NO4S
Molecular Weight351.55 g/mol
Exact Mass351.24
IUPAC Name1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol
SMILESCC(C)CCCOCCOCCOCCOCCNCC(C)S
InChIInChI=1S/C17H37NO4S/c1-16(2)5-4-7-19-9-11-21-13-14-22-12-10-20-8-6-18-15-17(3)23/h16-18,23H,4-15H2,1-3H3
InChIKeyUDTBYRQEDYCPKE-UHFFFAOYSA-N
XLogP2.40
TPSA48.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol?
The IUPAC name of 1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol (CID 155459787) is 1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol.
What is the SMILES notation for 1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol?
The canonical SMILES for 1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol is CC(C)CCCOCCOCCOCCOCCNCC(C)S.
What is the InChIKey of 1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol?
The InChIKey is UDTBYRQEDYCPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO4S/c1-16(2)5-4-7-19-9-11-21-13-14-22-12-10-20-8-6-18-15-17(3)23/h16-18,23H,4-15H2,1-3H3.
What are the key properties of 1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol?
1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol has a molecular weight of 351.55 g/mol, XLogP of 2.40, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol is sourced from PubChem (CID 155459787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).