1-(1,4-oxathian-2-yl)but-3-yn-1-amine

C8H13NOS — CID 79963024

IUPAC1-(1,4-oxathian-2-yl)but-3-yn-1-amine
SMILESC#CCC(N)C1CSCCO1
InChIInChI=1S/C8H13NOS/c1-2-3-7(9)8-6-11-5-4-10-8/h1,7-8H,3-6,9H2
InChIKeyCJRVAFOUOLKCDO-UHFFFAOYSA-N
MW171.26 g/mol
LogP0.47
Rot. Bonds2

About 1-(1,4-oxathian-2-yl)but-3-yn-1-amine

1-(1,4-oxathian-2-yl)but-3-yn-1-amine (PubChem CID 79963024) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 1-(1,4-oxathian-2-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(1,4-oxathian-2-yl)but-3-yn-1-amine
PubChem CID79963024
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name1-(1,4-oxathian-2-yl)but-3-yn-1-amine
SMILESC#CCC(N)C1CSCCO1
InChIInChI=1S/C8H13NOS/c1-2-3-7(9)8-6-11-5-4-10-8/h1,7-8H,3-6,9H2
InChIKeyCJRVAFOUOLKCDO-UHFFFAOYSA-N
XLogP0.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-2-yl)but-3-yn-1-amine?
The IUPAC name of 1-(1,4-oxathian-2-yl)but-3-yn-1-amine (CID 79963024) is 1-(1,4-oxathian-2-yl)but-3-yn-1-amine.
What is the SMILES notation for 1-(1,4-oxathian-2-yl)but-3-yn-1-amine?
The canonical SMILES for 1-(1,4-oxathian-2-yl)but-3-yn-1-amine is C#CCC(N)C1CSCCO1.
What is the InChIKey of 1-(1,4-oxathian-2-yl)but-3-yn-1-amine?
The InChIKey is CJRVAFOUOLKCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-2-3-7(9)8-6-11-5-4-10-8/h1,7-8H,3-6,9H2.
What are the key properties of 1-(1,4-oxathian-2-yl)but-3-yn-1-amine?
1-(1,4-oxathian-2-yl)but-3-yn-1-amine has a molecular weight of 171.26 g/mol, XLogP of 0.47, 2 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)but-3-yn-1-amine is sourced from PubChem (CID 79963024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).