2-undec-2-enylsulfanylethanamine

C13H27NS — CID 54235439

IUPAC2-undec-2-enylsulfanylethanamine
SMILESCCCCCCCCC=CCSCCN
InChIInChI=1S/C13H27NS/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14/h9-10H,2-8,11-14H2,1H3
InChIKeyQMGAZKFRYPRGCE-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.99
Rot. Bonds11

About 2-undec-2-enylsulfanylethanamine

2-undec-2-enylsulfanylethanamine (PubChem CID 54235439) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 2-undec-2-enylsulfanylethanamine.

Molecular Properties

Compound Name2-undec-2-enylsulfanylethanamine
PubChem CID54235439
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name2-undec-2-enylsulfanylethanamine
SMILESCCCCCCCCC=CCSCCN
InChIInChI=1S/C13H27NS/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14/h9-10H,2-8,11-14H2,1H3
InChIKeyQMGAZKFRYPRGCE-UHFFFAOYSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-undec-2-enylsulfanylethanamine?
The IUPAC name of 2-undec-2-enylsulfanylethanamine (CID 54235439) is 2-undec-2-enylsulfanylethanamine.
What is the SMILES notation for 2-undec-2-enylsulfanylethanamine?
The canonical SMILES for 2-undec-2-enylsulfanylethanamine is CCCCCCCCC=CCSCCN.
What is the InChIKey of 2-undec-2-enylsulfanylethanamine?
The InChIKey is QMGAZKFRYPRGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14/h9-10H,2-8,11-14H2,1H3.
What are the key properties of 2-undec-2-enylsulfanylethanamine?
2-undec-2-enylsulfanylethanamine has a molecular weight of 229.43 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undec-2-enylsulfanylethanamine is sourced from PubChem (CID 54235439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).