butyl(2-sulfanylethyl)azanium

C6H16NS+ — CID 7059444

IUPACbutyl(2-sulfanylethyl)azanium
SMILESCCCC[NH2+]CCS
InChIInChI=1S/C6H15NS/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3/p+1
InChIKeyOUMFAUYLXGTBCX-UHFFFAOYSA-O
MW134.27 g/mol
LogP0.28
Rot. Bonds5

About butyl(2-sulfanylethyl)azanium

butyl(2-sulfanylethyl)azanium (PubChem CID 7059444) has the molecular formula C6H16NS+ and a molecular weight of 134.27 g/mol. Its IUPAC name is butyl(2-sulfanylethyl)azanium.

Molecular Properties

Compound Namebutyl(2-sulfanylethyl)azanium
PubChem CID7059444
Molecular FormulaC6H16NS+
Molecular Weight134.27 g/mol
Exact Mass134.10
IUPAC Namebutyl(2-sulfanylethyl)azanium
SMILESCCCC[NH2+]CCS
InChIInChI=1S/C6H15NS/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3/p+1
InChIKeyOUMFAUYLXGTBCX-UHFFFAOYSA-O
XLogP0.28
TPSA16.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 butyl(2-sulfanylethyl)azanium?
The IUPAC name of butyl(2-sulfanylethyl)azanium (CID 7059444) is butyl(2-sulfanylethyl)azanium.
What is the SMILES notation for butyl(2-sulfanylethyl)azanium?
The canonical SMILES for butyl(2-sulfanylethyl)azanium is CCCC[NH2+]CCS.
What is the InChIKey of butyl(2-sulfanylethyl)azanium?
The InChIKey is OUMFAUYLXGTBCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15NS/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3/p+1.
What are the key properties of butyl(2-sulfanylethyl)azanium?
butyl(2-sulfanylethyl)azanium has a molecular weight of 134.27 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(2-sulfanylethyl)azanium is sourced from PubChem (CID 7059444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).