1,3-oxathiolan-2-imine

C3H5NOS — CID 20981979

IUPAC1,3-oxathiolan-2-imine
SMILES[H]/N=C1/OCCS1
InChIInChI=1S/C3H5NOS/c4-3-5-1-2-6-3/h4H,1-2H2/b4-3-
InChIKeyBDOJZGBCTFWTPV-ARJAWSKDSA-N
MW103.15 g/mol
LogP0.68
Rot. Bonds

About 1,3-oxathiolan-2-imine

1,3-oxathiolan-2-imine (PubChem CID 20981979) has the molecular formula C3H5NOS and a molecular weight of 103.15 g/mol. Its IUPAC name is 1,3-oxathiolan-2-imine.

Molecular Properties

Compound Name1,3-oxathiolan-2-imine
PubChem CID20981979
Molecular FormulaC3H5NOS
Molecular Weight103.15 g/mol
Exact Mass103.01
IUPAC Name1,3-oxathiolan-2-imine
SMILES[H]/N=C1/OCCS1
InChIInChI=1S/C3H5NOS/c4-3-5-1-2-6-3/h4H,1-2H2/b4-3-
InChIKeyBDOJZGBCTFWTPV-ARJAWSKDSA-N
XLogP0.68
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.15
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxathiolan-2-imine?
The IUPAC name of 1,3-oxathiolan-2-imine (CID 20981979) is 1,3-oxathiolan-2-imine.
What is the SMILES notation for 1,3-oxathiolan-2-imine?
The canonical SMILES for 1,3-oxathiolan-2-imine is [H]/N=C1/OCCS1.
What is the InChIKey of 1,3-oxathiolan-2-imine?
The InChIKey is BDOJZGBCTFWTPV-ARJAWSKDSA-N. The full InChI is InChI=1S/C3H5NOS/c4-3-5-1-2-6-3/h4H,1-2H2/b4-3-.
What are the key properties of 1,3-oxathiolan-2-imine?
1,3-oxathiolan-2-imine has a molecular weight of 103.15 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxathiolan-2-imine is sourced from PubChem (CID 20981979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).