1-(1,4-oxathian-2-yl)butan-1-amine

C8H17NOS — CID 79962918

IUPAC1-(1,4-oxathian-2-yl)butan-1-amine
SMILESCCCC(N)C1CSCCO1
InChIInChI=1S/C8H17NOS/c1-2-3-7(9)8-6-11-5-4-10-8/h7-8H,2-6,9H2,1H3
InChIKeyJEYODTWYTRNWJK-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.25
Rot. Bonds3

About 1-(1,4-oxathian-2-yl)butan-1-amine

1-(1,4-oxathian-2-yl)butan-1-amine (PubChem CID 79962918) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 1-(1,4-oxathian-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(1,4-oxathian-2-yl)butan-1-amine
PubChem CID79962918
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name1-(1,4-oxathian-2-yl)butan-1-amine
SMILESCCCC(N)C1CSCCO1
InChIInChI=1S/C8H17NOS/c1-2-3-7(9)8-6-11-5-4-10-8/h7-8H,2-6,9H2,1H3
InChIKeyJEYODTWYTRNWJK-UHFFFAOYSA-N
XLogP1.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-2-yl)butan-1-amine?
The IUPAC name of 1-(1,4-oxathian-2-yl)butan-1-amine (CID 79962918) is 1-(1,4-oxathian-2-yl)butan-1-amine.
What is the SMILES notation for 1-(1,4-oxathian-2-yl)butan-1-amine?
The canonical SMILES for 1-(1,4-oxathian-2-yl)butan-1-amine is CCCC(N)C1CSCCO1.
What is the InChIKey of 1-(1,4-oxathian-2-yl)butan-1-amine?
The InChIKey is JEYODTWYTRNWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-2-3-7(9)8-6-11-5-4-10-8/h7-8H,2-6,9H2,1H3.
What are the key properties of 1-(1,4-oxathian-2-yl)butan-1-amine?
1-(1,4-oxathian-2-yl)butan-1-amine has a molecular weight of 175.30 g/mol, XLogP of 1.25, 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)butan-1-amine is sourced from PubChem (CID 79962918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).