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

C5H11NO3S — CID 171823748

IUPAC(4,4-dioxo-1,4-oxathian-3-yl)methanamine
SMILESNCC1COCCS1(=O)=O
InChIInChI=1S/C5H11NO3S/c6-3-5-4-9-1-2-10(5,7)8/h5H,1-4,6H2
InChIKeyTWBBNXBDKZCAOG-UHFFFAOYSA-N
MW165.21 g/mol
LogP-1.24
Rot. Bonds1

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

(4,4-dioxo-1,4-oxathian-3-yl)methanamine (PubChem CID 171823748) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is (4,4-dioxo-1,4-oxathian-3-yl)methanamine.

Molecular Properties

Compound Name(4,4-dioxo-1,4-oxathian-3-yl)methanamine
PubChem CID171823748
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name(4,4-dioxo-1,4-oxathian-3-yl)methanamine
SMILESNCC1COCCS1(=O)=O
InChIInChI=1S/C5H11NO3S/c6-3-5-4-9-1-2-10(5,7)8/h5H,1-4,6H2
InChIKeyTWBBNXBDKZCAOG-UHFFFAOYSA-N
XLogP-1.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4,4-dioxo-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 (4,4-dioxo-1,4-oxathian-3-yl)methanamine?
The IUPAC name of (4,4-dioxo-1,4-oxathian-3-yl)methanamine (CID 171823748) is (4,4-dioxo-1,4-oxathian-3-yl)methanamine.
What is the SMILES notation for (4,4-dioxo-1,4-oxathian-3-yl)methanamine?
The canonical SMILES for (4,4-dioxo-1,4-oxathian-3-yl)methanamine is NCC1COCCS1(=O)=O.
What is the InChIKey of (4,4-dioxo-1,4-oxathian-3-yl)methanamine?
The InChIKey is TWBBNXBDKZCAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c6-3-5-4-9-1-2-10(5,7)8/h5H,1-4,6H2.
What are the key properties of (4,4-dioxo-1,4-oxathian-3-yl)methanamine?
(4,4-dioxo-1,4-oxathian-3-yl)methanamine has a molecular weight of 165.21 g/mol, XLogP of -1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dioxo-1,4-oxathian-3-yl)methanamine is sourced from PubChem (CID 171823748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).