1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol

C12H27NO2S — CID 166733372

IUPAC1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol
SMILESCC(C)CCCOCCOCCNC(C)S
InChIInChI=1S/C12H27NO2S/c1-11(2)5-4-7-14-9-10-15-8-6-13-12(3)16/h11-13,16H,4-10H2,1-3H3
InChIKeyCQYQIIOZRUOFAH-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.32
Rot. Bonds11

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

1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol (PubChem CID 166733372) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol.

Molecular Properties

Compound Name1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol
PubChem CID166733372
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol
SMILESCC(C)CCCOCCOCCNC(C)S
InChIInChI=1S/C12H27NO2S/c1-11(2)5-4-7-14-9-10-15-8-6-13-12(3)16/h11-13,16H,4-10H2,1-3H3
InChIKeyCQYQIIOZRUOFAH-UHFFFAOYSA-N
XLogP2.32
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]ethanethiol?
The IUPAC name of 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol (CID 166733372) is 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol.
What is the SMILES notation for 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol?
The canonical SMILES for 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol is CC(C)CCCOCCOCCNC(C)S.
What is the InChIKey of 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol?
The InChIKey is CQYQIIOZRUOFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-11(2)5-4-7-14-9-10-15-8-6-13-12(3)16/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol?
1-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]ethanethiol has a molecular weight of 249.42 g/mol, XLogP of 2.32, 11 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]ethanethiol is sourced from PubChem (CID 166733372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).