1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine

C13H25NS2 — CID 79966037

IUPAC1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine
SMILESC=CCCCC(NCCC)C1CSCCS1
InChIInChI=1S/C13H25NS2/c1-3-5-6-7-12(14-8-4-2)13-11-15-9-10-16-13/h3,12-14H,1,4-11H2,2H3
InChIKeyIMDHIAIOSZJTBJ-UHFFFAOYSA-N
MW259.48 g/mol
LogP3.56
Rot. Bonds8

About 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine

1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine (PubChem CID 79966037) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine
PubChem CID79966037
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC Name1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine
SMILESC=CCCCC(NCCC)C1CSCCS1
InChIInChI=1S/C13H25NS2/c1-3-5-6-7-12(14-8-4-2)13-11-15-9-10-16-13/h3,12-14H,1,4-11H2,2H3
InChIKeyIMDHIAIOSZJTBJ-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine 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-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine (CID 79966037) is 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine is C=CCCCC(NCCC)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine?
The InChIKey is IMDHIAIOSZJTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS2/c1-3-5-6-7-12(14-8-4-2)13-11-15-9-10-16-13/h3,12-14H,1,4-11H2,2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine?
1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine has a molecular weight of 259.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine is sourced from PubChem (CID 79966037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).