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

C9H15NOS — CID 79963123

IUPAC1-(1,4-oxathian-2-yl)pent-3-yn-1-amine
SMILESCC#CCC(N)C1CSCCO1
InChIInChI=1S/C9H15NOS/c1-2-3-4-8(10)9-7-12-6-5-11-9/h8-9H,4-7,10H2,1H3
InChIKeyZLPVFMAOLISQFA-UHFFFAOYSA-N
MW185.29 g/mol
LogP0.86
Rot. Bonds2

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

1-(1,4-oxathian-2-yl)pent-3-yn-1-amine (PubChem CID 79963123) 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-3-yn-1-amine.

Molecular Properties

Compound Name1-(1,4-oxathian-2-yl)pent-3-yn-1-amine
PubChem CID79963123
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name1-(1,4-oxathian-2-yl)pent-3-yn-1-amine
SMILESCC#CCC(N)C1CSCCO1
InChIInChI=1S/C9H15NOS/c1-2-3-4-8(10)9-7-12-6-5-11-9/h8-9H,4-7,10H2,1H3
InChIKeyZLPVFMAOLISQFA-UHFFFAOYSA-N
XLogP0.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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'}

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Related Compounds

4-Methoxythian-3-amine
CID 82417682
1-(1-Propan-2-ylsulfanylpropan-2-yloxy)butan-2-amine
CID 170120030
1-(1,4-Oxathian-2-yl)ethanamine
CID 79962029
N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine
CID 79962432
N-methyl-1-(1,4-oxathian-2-yl)but-3-yn-1-amine
CID 79962533
2-Ethoxy-1-(1,4-oxathian-2-yl)ethanamine
CID 79962716
1-(1,4-Oxathian-2-yl)-2-propan-2-yloxyethanamine
CID 79962721
1-(1,4-Oxathian-2-yl)-2-propoxyethanamine
CID 79962816
1-(1,4-oxathian-2-yl)-N-propylpent-3-yn-1-amine
CID 79962872
1-(1,4-Oxathian-2-yl)prop-2-yn-1-amine
CID 79962917
1-(1,4-Oxathian-2-yl)butan-1-amine
CID 79962918
1-(1,4-Oxathian-2-yl)but-3-yn-1-amine
CID 79963024

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-2-yl)pent-3-yn-1-amine?
The IUPAC name of 1-(1,4-oxathian-2-yl)pent-3-yn-1-amine (CID 79963123) is 1-(1,4-oxathian-2-yl)pent-3-yn-1-amine.
What is the SMILES notation for 1-(1,4-oxathian-2-yl)pent-3-yn-1-amine?
The canonical SMILES for 1-(1,4-oxathian-2-yl)pent-3-yn-1-amine is CC#CCC(N)C1CSCCO1.
What is the InChIKey of 1-(1,4-oxathian-2-yl)pent-3-yn-1-amine?
The InChIKey is ZLPVFMAOLISQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-2-3-4-8(10)9-7-12-6-5-11-9/h8-9H,4-7,10H2,1H3.
What are the key properties of 1-(1,4-oxathian-2-yl)pent-3-yn-1-amine?
1-(1,4-oxathian-2-yl)pent-3-yn-1-amine has a molecular weight of 185.29 g/mol, XLogP of 0.86, 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)pent-3-yn-1-amine is sourced from PubChem (CID 79963123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).