4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine

C9H21NO2S — CID 66233031

IUPAC4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine
SMILESCOCCOCCSCCC(C)N
InChIInChI=1S/C9H21NO2S/c1-9(10)3-7-13-8-6-12-5-4-11-2/h9H,3-8,10H2,1-2H3
InChIKeyUPBBVLCZBXJSIH-UHFFFAOYSA-N
MW207.34 g/mol
LogP1.12
Rot. Bonds9

About 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine

4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine (PubChem CID 66233031) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine
PubChem CID66233031
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine
SMILESCOCCOCCSCCC(C)N
InChIInChI=1S/C9H21NO2S/c1-9(10)3-7-13-8-6-12-5-4-11-2/h9H,3-8,10H2,1-2H3
InChIKeyUPBBVLCZBXJSIH-UHFFFAOYSA-N
XLogP1.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine (CID 66233031) is 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine is COCCOCCSCCC(C)N.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine?
The InChIKey is UPBBVLCZBXJSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-9(10)3-7-13-8-6-12-5-4-11-2/h9H,3-8,10H2,1-2H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine?
4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine has a molecular weight of 207.34 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethylsulfanyl]butan-2-amine is sourced from PubChem (CID 66233031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).