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

C9H17NOS — CID 79962813

IUPAC3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1CSCCO1
InChIInChI=1S/C9H17NOS/c1-7(2)5-8(10)9-6-12-4-3-11-9/h5,8-9H,3-4,6,10H2,1-2H3
InChIKeyGOEZULDBIKAHSV-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.41
Rot. Bonds2

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

3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine (PubChem CID 79962813) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine
PubChem CID79962813
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1CSCCO1
InChIInChI=1S/C9H17NOS/c1-7(2)5-8(10)9-6-12-4-3-11-9/h5,8-9H,3-4,6,10H2,1-2H3
InChIKeyGOEZULDBIKAHSV-UHFFFAOYSA-N
XLogP1.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine (CID 79962813) is 3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine is CC(C)=CC(N)C1CSCCO1.
What is the InChIKey of 3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine?
The InChIKey is GOEZULDBIKAHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-7(2)5-8(10)9-6-12-4-3-11-9/h5,8-9H,3-4,6,10H2,1-2H3.
What are the key properties of 3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine?
3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine has a molecular weight of 187.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,4-oxathian-2-yl)but-2-en-1-amine is sourced from PubChem (CID 79962813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).