1-[hexyl(sulfinato)amino]hexane

C12H26NO2S- — CID 18977814

IUPAC1-[hexyl(sulfinato)amino]hexane
SMILESCCCCCCN(CCCCCC)S(=O)[O-]
InChIInChI=1S/C12H27NO2S/c1-3-5-7-9-11-13(16(14)15)12-10-8-6-4-2/h3-12H2,1-2H3,(H,14,15)/p-1
InChIKeyTXEIISTUEIHGQQ-UHFFFAOYSA-M
MW248.41 g/mol
LogP3.24
Rot. Bonds11

About 1-[hexyl(sulfinato)amino]hexane

1-[hexyl(sulfinato)amino]hexane (PubChem CID 18977814) has the molecular formula C12H26NO2S- and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-[hexyl(sulfinato)amino]hexane.

Molecular Properties

Compound Name1-[hexyl(sulfinato)amino]hexane
PubChem CID18977814
Molecular FormulaC12H26NO2S-
Molecular Weight248.41 g/mol
Exact Mass248.17
IUPAC Name1-[hexyl(sulfinato)amino]hexane
SMILESCCCCCCN(CCCCCC)S(=O)[O-]
InChIInChI=1S/C12H27NO2S/c1-3-5-7-9-11-13(16(14)15)12-10-8-6-4-2/h3-12H2,1-2H3,(H,14,15)/p-1
InChIKeyTXEIISTUEIHGQQ-UHFFFAOYSA-M
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-[hexyl(sulfinato)amino]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[hexyl(sulfinato)amino]hexane?
The IUPAC name of 1-[hexyl(sulfinato)amino]hexane (CID 18977814) is 1-[hexyl(sulfinato)amino]hexane.
What is the SMILES notation for 1-[hexyl(sulfinato)amino]hexane?
The canonical SMILES for 1-[hexyl(sulfinato)amino]hexane is CCCCCCN(CCCCCC)S(=O)[O-].
What is the InChIKey of 1-[hexyl(sulfinato)amino]hexane?
The InChIKey is TXEIISTUEIHGQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27NO2S/c1-3-5-7-9-11-13(16(14)15)12-10-8-6-4-2/h3-12H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 1-[hexyl(sulfinato)amino]hexane?
1-[hexyl(sulfinato)amino]hexane has a molecular weight of 248.41 g/mol, XLogP of 3.24, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hexyl(sulfinato)amino]hexane is sourced from PubChem (CID 18977814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).