2-octylsulfonylethanamine

C10H23NO2S — CID 2218365

IUPAC2-octylsulfonylethanamine
SMILESCCCCCCCCS(=O)(=O)CCN
InChIInChI=1S/C10H23NO2S/c1-2-3-4-5-6-7-9-14(12,13)10-8-11/h2-11H2,1H3
InChIKeyDILGKNOZPAWKCO-UHFFFAOYSA-N
MW221.37 g/mol
LogP1.72
Rot. Bonds9

About 2-octylsulfonylethanamine

2-octylsulfonylethanamine (PubChem CID 2218365) has the molecular formula C10H23NO2S and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-octylsulfonylethanamine.

Molecular Properties

Compound Name2-octylsulfonylethanamine
PubChem CID2218365
Molecular FormulaC10H23NO2S
Molecular Weight221.37 g/mol
Exact Mass221.14
IUPAC Name2-octylsulfonylethanamine
SMILESCCCCCCCCS(=O)(=O)CCN
InChIInChI=1S/C10H23NO2S/c1-2-3-4-5-6-7-9-14(12,13)10-8-11/h2-11H2,1H3
InChIKeyDILGKNOZPAWKCO-UHFFFAOYSA-N
XLogP1.72
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 2-octylsulfonylethanamine?
The IUPAC name of 2-octylsulfonylethanamine (CID 2218365) is 2-octylsulfonylethanamine.
What is the SMILES notation for 2-octylsulfonylethanamine?
The canonical SMILES for 2-octylsulfonylethanamine is CCCCCCCCS(=O)(=O)CCN.
What is the InChIKey of 2-octylsulfonylethanamine?
The InChIKey is DILGKNOZPAWKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO2S/c1-2-3-4-5-6-7-9-14(12,13)10-8-11/h2-11H2,1H3.
What are the key properties of 2-octylsulfonylethanamine?
2-octylsulfonylethanamine has a molecular weight of 221.37 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfonylethanamine is sourced from PubChem (CID 2218365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).