(4-oxo-1,4-oxathian-3-yl)methanamine

C5H11NO2S — CID 171823820

IUPAC(4-oxo-1,4-oxathian-3-yl)methanamine
SMILESNCC1COCCS1=O
InChIInChI=1S/C5H11NO2S/c6-3-5-4-8-1-2-9(5)7/h5H,1-4,6H2
InChIKeyPVNSXIVVRPGGIB-UHFFFAOYSA-N
MW149.21 g/mol
LogP-0.91
Rot. Bonds1

About (4-oxo-1,4-oxathian-3-yl)methanamine

(4-oxo-1,4-oxathian-3-yl)methanamine (PubChem CID 171823820) has the molecular formula C5H11NO2S and a molecular weight of 149.21 g/mol. Its IUPAC name is (4-oxo-1,4-oxathian-3-yl)methanamine.

Molecular Properties

Compound Name(4-oxo-1,4-oxathian-3-yl)methanamine
PubChem CID171823820
Molecular FormulaC5H11NO2S
Molecular Weight149.21 g/mol
Exact Mass149.05
IUPAC Name(4-oxo-1,4-oxathian-3-yl)methanamine
SMILESNCC1COCCS1=O
InChIInChI=1S/C5H11NO2S/c6-3-5-4-8-1-2-9(5)7/h5H,1-4,6H2
InChIKeyPVNSXIVVRPGGIB-UHFFFAOYSA-N
XLogP-0.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-oxo-1,4-oxathian-3-yl)methanamine 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 (4-oxo-1,4-oxathian-3-yl)methanamine?
The IUPAC name of (4-oxo-1,4-oxathian-3-yl)methanamine (CID 171823820) is (4-oxo-1,4-oxathian-3-yl)methanamine.
What is the SMILES notation for (4-oxo-1,4-oxathian-3-yl)methanamine?
The canonical SMILES for (4-oxo-1,4-oxathian-3-yl)methanamine is NCC1COCCS1=O.
What is the InChIKey of (4-oxo-1,4-oxathian-3-yl)methanamine?
The InChIKey is PVNSXIVVRPGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c6-3-5-4-8-1-2-9(5)7/h5H,1-4,6H2.
What are the key properties of (4-oxo-1,4-oxathian-3-yl)methanamine?
(4-oxo-1,4-oxathian-3-yl)methanamine has a molecular weight of 149.21 g/mol, XLogP of -0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,4-oxathian-3-yl)methanamine is sourced from PubChem (CID 171823820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).