2-butylsulfanylethanamine;hydrochloride

C6H16ClNS — CID 17221239

IUPAC2-butylsulfanylethanamine;hydrochloride
SMILESCCCCSCCN.Cl
InChIInChI=1S/C6H15NS.ClH/c1-2-3-5-8-6-4-7;/h2-7H2,1H3;1H
InChIKeyZFNKWYBVRAHTGL-UHFFFAOYSA-N
MW169.72 g/mol
LogP1.90
Rot. Bonds5

About 2-butylsulfanylethanamine;hydrochloride

2-butylsulfanylethanamine;hydrochloride (PubChem CID 17221239) has the molecular formula C6H16ClNS and a molecular weight of 169.72 g/mol. Its IUPAC name is 2-butylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound Name2-butylsulfanylethanamine;hydrochloride
PubChem CID17221239
Molecular FormulaC6H16ClNS
Molecular Weight169.72 g/mol
Exact Mass169.07
IUPAC Name2-butylsulfanylethanamine;hydrochloride
SMILESCCCCSCCN.Cl
InChIInChI=1S/C6H15NS.ClH/c1-2-3-5-8-6-4-7;/h2-7H2,1H3;1H
InChIKeyZFNKWYBVRAHTGL-UHFFFAOYSA-N
XLogP1.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.72
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-butylsulfanylethanamine;hydrochloride?
The IUPAC name of 2-butylsulfanylethanamine;hydrochloride (CID 17221239) is 2-butylsulfanylethanamine;hydrochloride.
What is the SMILES notation for 2-butylsulfanylethanamine;hydrochloride?
The canonical SMILES for 2-butylsulfanylethanamine;hydrochloride is CCCCSCCN.Cl.
What is the InChIKey of 2-butylsulfanylethanamine;hydrochloride?
The InChIKey is ZFNKWYBVRAHTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS.ClH/c1-2-3-5-8-6-4-7;/h2-7H2,1H3;1H.
What are the key properties of 2-butylsulfanylethanamine;hydrochloride?
2-butylsulfanylethanamine;hydrochloride has a molecular weight of 169.72 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 17221239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).