1,3-oxathiolan-2-ylmethanamine

C4H9NOS — CID 14525905

IUPAC1,3-oxathiolan-2-ylmethanamine
SMILESNCC1OCCS1
InChIInChI=1S/C4H9NOS/c5-3-4-6-1-2-7-4/h4H,1-3,5H2
InChIKeyYPOYNPHSQADELS-UHFFFAOYSA-N
MW119.19 g/mol
LogP0.03
Rot. Bonds1

About 1,3-oxathiolan-2-ylmethanamine

1,3-oxathiolan-2-ylmethanamine (PubChem CID 14525905) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is 1,3-oxathiolan-2-ylmethanamine.

Molecular Properties

Compound Name1,3-oxathiolan-2-ylmethanamine
PubChem CID14525905
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC Name1,3-oxathiolan-2-ylmethanamine
SMILESNCC1OCCS1
InChIInChI=1S/C4H9NOS/c5-3-4-6-1-2-7-4/h4H,1-3,5H2
InChIKeyYPOYNPHSQADELS-UHFFFAOYSA-N
XLogP0.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxathiolan-2-ylmethanamine?
The IUPAC name of 1,3-oxathiolan-2-ylmethanamine (CID 14525905) is 1,3-oxathiolan-2-ylmethanamine.
What is the SMILES notation for 1,3-oxathiolan-2-ylmethanamine?
The canonical SMILES for 1,3-oxathiolan-2-ylmethanamine is NCC1OCCS1.
What is the InChIKey of 1,3-oxathiolan-2-ylmethanamine?
The InChIKey is YPOYNPHSQADELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c5-3-4-6-1-2-7-4/h4H,1-3,5H2.
What are the key properties of 1,3-oxathiolan-2-ylmethanamine?
1,3-oxathiolan-2-ylmethanamine has a molecular weight of 119.19 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxathiolan-2-ylmethanamine is sourced from PubChem (CID 14525905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).