N-octadec-9-en-2-ylsulfanylethanamine

C20H41NS — CID 54204683

IUPACN-octadec-9-en-2-ylsulfanylethanamine
SMILESCCCCCCCCC=CCCCCCCC(C)SNCC
InChIInChI=1S/C20H41NS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)22-21-5-2/h12-13,20-21H,4-11,14-19H2,1-3H3
InChIKeyPRRAGKWFCQCOKI-UHFFFAOYSA-N
MW327.62 g/mol
LogP7.28
Rot. Bonds17

About N-octadec-9-en-2-ylsulfanylethanamine

N-octadec-9-en-2-ylsulfanylethanamine (PubChem CID 54204683) has the molecular formula C20H41NS and a molecular weight of 327.62 g/mol. Its IUPAC name is N-octadec-9-en-2-ylsulfanylethanamine.

Molecular Properties

Compound NameN-octadec-9-en-2-ylsulfanylethanamine
PubChem CID54204683
Molecular FormulaC20H41NS
Molecular Weight327.62 g/mol
Exact Mass327.30
IUPAC NameN-octadec-9-en-2-ylsulfanylethanamine
SMILESCCCCCCCCC=CCCCCCCC(C)SNCC
InChIInChI=1S/C20H41NS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)22-21-5-2/h12-13,20-21H,4-11,14-19H2,1-3H3
InChIKeyPRRAGKWFCQCOKI-UHFFFAOYSA-N
XLogP7.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.62
LogP ≤ 57.28
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'}

Analyze N-octadec-9-en-2-ylsulfanylethanamine 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 N-octadec-9-en-2-ylsulfanylethanamine?
The IUPAC name of N-octadec-9-en-2-ylsulfanylethanamine (CID 54204683) is N-octadec-9-en-2-ylsulfanylethanamine.
What is the SMILES notation for N-octadec-9-en-2-ylsulfanylethanamine?
The canonical SMILES for N-octadec-9-en-2-ylsulfanylethanamine is CCCCCCCCC=CCCCCCCC(C)SNCC.
What is the InChIKey of N-octadec-9-en-2-ylsulfanylethanamine?
The InChIKey is PRRAGKWFCQCOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)22-21-5-2/h12-13,20-21H,4-11,14-19H2,1-3H3.
What are the key properties of N-octadec-9-en-2-ylsulfanylethanamine?
N-octadec-9-en-2-ylsulfanylethanamine has a molecular weight of 327.62 g/mol, XLogP of 7.28, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadec-9-en-2-ylsulfanylethanamine is sourced from PubChem (CID 54204683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).