N-undec-2-enylsulfanylethanamine

C13H27NS — CID 54254895

IUPACN-undec-2-enylsulfanylethanamine
SMILESCCCCCCCCC=CCSNCC
InChIInChI=1S/C13H27NS/c1-3-5-6-7-8-9-10-11-12-13-15-14-4-2/h11-12,14H,3-10,13H2,1-2H3
InChIKeyQZILWHSDXIAMLE-UHFFFAOYSA-N
MW229.43 g/mol
LogP4.55
Rot. Bonds11

About N-undec-2-enylsulfanylethanamine

N-undec-2-enylsulfanylethanamine (PubChem CID 54254895) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is N-undec-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-undec-2-enylsulfanylethanamine
PubChem CID54254895
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC NameN-undec-2-enylsulfanylethanamine
SMILESCCCCCCCCC=CCSNCC
InChIInChI=1S/C13H27NS/c1-3-5-6-7-8-9-10-11-12-13-15-14-4-2/h11-12,14H,3-10,13H2,1-2H3
InChIKeyQZILWHSDXIAMLE-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 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 ≤ 54.55
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-undec-2-enylsulfanylethanamine?
The IUPAC name of N-undec-2-enylsulfanylethanamine (CID 54254895) is N-undec-2-enylsulfanylethanamine.
What is the SMILES notation for N-undec-2-enylsulfanylethanamine?
The canonical SMILES for N-undec-2-enylsulfanylethanamine is CCCCCCCCC=CCSNCC.
What is the InChIKey of N-undec-2-enylsulfanylethanamine?
The InChIKey is QZILWHSDXIAMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-3-5-6-7-8-9-10-11-12-13-15-14-4-2/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of N-undec-2-enylsulfanylethanamine?
N-undec-2-enylsulfanylethanamine has a molecular weight of 229.43 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-undec-2-enylsulfanylethanamine is sourced from PubChem (CID 54254895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).