1-(1,4-oxathian-2-yl)-2-propoxyethanamine

C9H19NO2S — CID 79962816

IUPAC1-(1,4-oxathian-2-yl)-2-propoxyethanamine
SMILESCCCOCC(N)C1CSCCO1
InChIInChI=1S/C9H19NO2S/c1-2-3-11-6-8(10)9-7-13-5-4-12-9/h8-9H,2-7,10H2,1H3
InChIKeyGBQHSUDFDBWEOT-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.87
Rot. Bonds5

About 1-(1,4-oxathian-2-yl)-2-propoxyethanamine

1-(1,4-oxathian-2-yl)-2-propoxyethanamine (PubChem CID 79962816) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 1-(1,4-oxathian-2-yl)-2-propoxyethanamine.

Molecular Properties

Compound Name1-(1,4-oxathian-2-yl)-2-propoxyethanamine
PubChem CID79962816
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name1-(1,4-oxathian-2-yl)-2-propoxyethanamine
SMILESCCCOCC(N)C1CSCCO1
InChIInChI=1S/C9H19NO2S/c1-2-3-11-6-8(10)9-7-13-5-4-12-9/h8-9H,2-7,10H2,1H3
InChIKeyGBQHSUDFDBWEOT-UHFFFAOYSA-N
XLogP0.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-2-yl)-2-propoxyethanamine?
The IUPAC name of 1-(1,4-oxathian-2-yl)-2-propoxyethanamine (CID 79962816) is 1-(1,4-oxathian-2-yl)-2-propoxyethanamine.
What is the SMILES notation for 1-(1,4-oxathian-2-yl)-2-propoxyethanamine?
The canonical SMILES for 1-(1,4-oxathian-2-yl)-2-propoxyethanamine is CCCOCC(N)C1CSCCO1.
What is the InChIKey of 1-(1,4-oxathian-2-yl)-2-propoxyethanamine?
The InChIKey is GBQHSUDFDBWEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-2-3-11-6-8(10)9-7-13-5-4-12-9/h8-9H,2-7,10H2,1H3.
What are the key properties of 1-(1,4-oxathian-2-yl)-2-propoxyethanamine?
1-(1,4-oxathian-2-yl)-2-propoxyethanamine has a molecular weight of 205.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxathian-2-yl)-2-propoxyethanamine is sourced from PubChem (CID 79962816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).