4-(2-aminoethylsulfanyl)butan-1-amine

C6H16N2S — CID 23422449

IUPAC4-(2-aminoethylsulfanyl)butan-1-amine
SMILESNCCCCSCCN
InChIInChI=1S/C6H16N2S/c7-3-1-2-5-9-6-4-8/h1-8H2
InChIKeyIHLKLOSDNDGKGZ-UHFFFAOYSA-N
MW148.27 g/mol
LogP0.42
Rot. Bonds6

About 4-(2-aminoethylsulfanyl)butan-1-amine

4-(2-aminoethylsulfanyl)butan-1-amine (PubChem CID 23422449) has the molecular formula C6H16N2S and a molecular weight of 148.27 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)butan-1-amine
PubChem CID23422449
Molecular FormulaC6H16N2S
Molecular Weight148.27 g/mol
Exact Mass148.10
IUPAC Name4-(2-aminoethylsulfanyl)butan-1-amine
SMILESNCCCCSCCN
InChIInChI=1S/C6H16N2S/c7-3-1-2-5-9-6-4-8/h1-8H2
InChIKeyIHLKLOSDNDGKGZ-UHFFFAOYSA-N
XLogP0.42
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-aminoethylsulfanyl)butan-1-amine?
The IUPAC name of 4-(2-aminoethylsulfanyl)butan-1-amine (CID 23422449) is 4-(2-aminoethylsulfanyl)butan-1-amine.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)butan-1-amine?
The canonical SMILES for 4-(2-aminoethylsulfanyl)butan-1-amine is NCCCCSCCN.
What is the InChIKey of 4-(2-aminoethylsulfanyl)butan-1-amine?
The InChIKey is IHLKLOSDNDGKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S/c7-3-1-2-5-9-6-4-8/h1-8H2.
What are the key properties of 4-(2-aminoethylsulfanyl)butan-1-amine?
4-(2-aminoethylsulfanyl)butan-1-amine has a molecular weight of 148.27 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)butan-1-amine is sourced from PubChem (CID 23422449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).