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

C12H21NOS — CID 79962872

IUPAC1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)C1CSCCO1
InChIInChI=1S/C12H21NOS/c1-3-5-6-11(13-7-4-2)12-10-15-9-8-14-12/h11-13H,4,6-10H2,1-2H3
InChIKeyWHUSXVTUJOOZAI-UHFFFAOYSA-N
MW227.37 g/mol
LogP1.90
Rot. Bonds5

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

1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine (PubChem CID 79962872) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine
PubChem CID79962872
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)C1CSCCO1
InChIInChI=1S/C12H21NOS/c1-3-5-6-11(13-7-4-2)12-10-15-9-8-14-12/h11-13H,4,6-10H2,1-2H3
InChIKeyWHUSXVTUJOOZAI-UHFFFAOYSA-N
XLogP1.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 51.90
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)-N-propylpent-3-yn-1-amine?
The IUPAC name of 1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine (CID 79962872) is 1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine.
What is the SMILES notation for 1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine?
The canonical SMILES for 1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine is CC#CCC(NCCC)C1CSCCO1.
What is the InChIKey of 1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine?
The InChIKey is WHUSXVTUJOOZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-3-5-6-11(13-7-4-2)12-10-15-9-8-14-12/h11-13H,4,6-10H2,1-2H3.
What are the key properties of 1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine?
1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine has a molecular weight of 227.37 g/mol, XLogP of 1.90, 5 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)-N-propylpent-3-yn-1-amine is sourced from PubChem (CID 79962872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).