2-butylsulfanylethanamine;ethane

C8H21NS — CID 145193609

IUPAC2-butylsulfanylethanamine;ethane
SMILESCC.CCCCSCCN
InChIInChI=1S/C6H15NS.C2H6/c1-2-3-5-8-6-4-7;1-2/h2-7H2,1H3;1-2H3
InChIKeyRLLGEWFKYVWXEG-UHFFFAOYSA-N
MW163.33 g/mol
LogP2.50
Rot. Bonds5

About 2-butylsulfanylethanamine;ethane

2-butylsulfanylethanamine;ethane (PubChem CID 145193609) has the molecular formula C8H21NS and a molecular weight of 163.33 g/mol. Its IUPAC name is 2-butylsulfanylethanamine;ethane.

Molecular Properties

Compound Name2-butylsulfanylethanamine;ethane
PubChem CID145193609
Molecular FormulaC8H21NS
Molecular Weight163.33 g/mol
Exact Mass163.14
IUPAC Name2-butylsulfanylethanamine;ethane
SMILESCC.CCCCSCCN
InChIInChI=1S/C6H15NS.C2H6/c1-2-3-5-8-6-4-7;1-2/h2-7H2,1H3;1-2H3
InChIKeyRLLGEWFKYVWXEG-UHFFFAOYSA-N
XLogP2.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.33
LogP ≤ 52.50
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;ethane?
The IUPAC name of 2-butylsulfanylethanamine;ethane (CID 145193609) is 2-butylsulfanylethanamine;ethane.
What is the SMILES notation for 2-butylsulfanylethanamine;ethane?
The canonical SMILES for 2-butylsulfanylethanamine;ethane is CC.CCCCSCCN.
What is the InChIKey of 2-butylsulfanylethanamine;ethane?
The InChIKey is RLLGEWFKYVWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS.C2H6/c1-2-3-5-8-6-4-7;1-2/h2-7H2,1H3;1-2H3.
What are the key properties of 2-butylsulfanylethanamine;ethane?
2-butylsulfanylethanamine;ethane has a molecular weight of 163.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylethanamine;ethane is sourced from PubChem (CID 145193609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).