1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine

C11H23NOS — CID 65128896

IUPAC1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(N)CC1CCOCC1
InChIInChI=1S/C11H23NOS/c1-2-7-14-9-11(12)8-10-3-5-13-6-4-10/h10-11H,2-9,12H2,1H3
InChIKeyVDXPWHSEESDTKM-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.27
Rot. Bonds6

About 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine

1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine (PubChem CID 65128896) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine
PubChem CID65128896
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(N)CC1CCOCC1
InChIInChI=1S/C11H23NOS/c1-2-7-14-9-11(12)8-10-3-5-13-6-4-10/h10-11H,2-9,12H2,1H3
InChIKeyVDXPWHSEESDTKM-UHFFFAOYSA-N
XLogP2.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine (CID 65128896) is 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine is CCCSCC(N)CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine?
The InChIKey is VDXPWHSEESDTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-2-7-14-9-11(12)8-10-3-5-13-6-4-10/h10-11H,2-9,12H2,1H3.
What are the key properties of 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine?
1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine has a molecular weight of 217.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 65128896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).