1-(1,4-oxathian-2-yl)pent-4-yn-1-amine

C9H15NOS — CID 79963617

IUPAC1-(1,4-oxathian-2-yl)pent-4-yn-1-amine
SMILESC#CCCC(N)C1CSCCO1
InChIInChI=1S/C9H15NOS/c1-2-3-4-8(10)9-7-12-6-5-11-9/h1,8-9H,3-7,10H2
InChIKeyUPDJFFRAUKMEPB-UHFFFAOYSA-N
MW185.29 g/mol
LogP0.86
Rot. Bonds3

About 1-(1,4-oxathian-2-yl)pent-4-yn-1-amine

1-(1,4-oxathian-2-yl)pent-4-yn-1-amine (PubChem CID 79963617) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 1-(1,4-oxathian-2-yl)pent-4-yn-1-amine.

Molecular Properties

Compound Name1-(1,4-oxathian-2-yl)pent-4-yn-1-amine
PubChem CID79963617
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name1-(1,4-oxathian-2-yl)pent-4-yn-1-amine
SMILESC#CCCC(N)C1CSCCO1
InChIInChI=1S/C9H15NOS/c1-2-3-4-8(10)9-7-12-6-5-11-9/h1,8-9H,3-7,10H2
InChIKeyUPDJFFRAUKMEPB-UHFFFAOYSA-N
XLogP0.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,4-oxathian-2-yl)pent-4-yn-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-oxathian-2-yl)pent-4-yn-1-amine?
The IUPAC name of 1-(1,4-oxathian-2-yl)pent-4-yn-1-amine (CID 79963617) is 1-(1,4-oxathian-2-yl)pent-4-yn-1-amine.
What is the SMILES notation for 1-(1,4-oxathian-2-yl)pent-4-yn-1-amine?
The canonical SMILES for 1-(1,4-oxathian-2-yl)pent-4-yn-1-amine is C#CCCC(N)C1CSCCO1.
What is the InChIKey of 1-(1,4-oxathian-2-yl)pent-4-yn-1-amine?
The InChIKey is UPDJFFRAUKMEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-2-3-4-8(10)9-7-12-6-5-11-9/h1,8-9H,3-7,10H2.
What are the key properties of 1-(1,4-oxathian-2-yl)pent-4-yn-1-amine?
1-(1,4-oxathian-2-yl)pent-4-yn-1-amine has a molecular weight of 185.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxathian-2-yl)pent-4-yn-1-amine is sourced from PubChem (CID 79963617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).