2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine

C16H31NS — CID 126605275

IUPAC2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine
SMILESC=C(CCC)CCC(CSCCN)C(=C)CCC
InChIInChI=1S/C16H31NS/c1-5-7-14(3)9-10-16(13-18-12-11-17)15(4)8-6-2/h16H,3-13,17H2,1-2H3
InChIKeyCPFLVSONACEJKO-UHFFFAOYSA-N
MW269.50 g/mol
LogP4.79
Rot. Bonds12

About 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine

2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine (PubChem CID 126605275) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine.

Molecular Properties

Compound Name2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine
PubChem CID126605275
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Name2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine
SMILESC=C(CCC)CCC(CSCCN)C(=C)CCC
InChIInChI=1S/C16H31NS/c1-5-7-14(3)9-10-16(13-18-12-11-17)15(4)8-6-2/h16H,3-13,17H2,1-2H3
InChIKeyCPFLVSONACEJKO-UHFFFAOYSA-N
XLogP4.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.50
LogP ≤ 54.79
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'}

Analyze 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine 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 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine?
The IUPAC name of 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine (CID 126605275) is 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine.
What is the SMILES notation for 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine?
The canonical SMILES for 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine is C=C(CCC)CCC(CSCCN)C(=C)CCC.
What is the InChIKey of 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine?
The InChIKey is CPFLVSONACEJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS/c1-5-7-14(3)9-10-16(13-18-12-11-17)15(4)8-6-2/h16H,3-13,17H2,1-2H3.
What are the key properties of 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine?
2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine has a molecular weight of 269.50 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine is sourced from PubChem (CID 126605275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).