azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate

C9H16FN2O4S- — CID 159630213

IUPACazetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate
SMILESCS(=O)[O-].O=CN1CC(F)C1.O=CN1CCC1
InChIInChI=1S/C4H6FNO.C4H7NO.CH4O2S/c5-4-1-6(2-4)3-7;6-4-5-2-1-3-5;1-4(2)3/h3-4H,1-2H2;4H,1-3H2;1H3,(H,2,3)/p-1
InChIKeyIACVUPLFVQAVKI-UHFFFAOYSA-M
MW267.30 g/mol
LogP-0.86
Rot. Bonds2

About azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate

azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate (PubChem CID 159630213) has the molecular formula C9H16FN2O4S- and a molecular weight of 267.30 g/mol. Its IUPAC name is azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate.

Molecular Properties

Compound Nameazetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate
PubChem CID159630213
Molecular FormulaC9H16FN2O4S-
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Nameazetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate
SMILESCS(=O)[O-].O=CN1CC(F)C1.O=CN1CCC1
InChIInChI=1S/C4H6FNO.C4H7NO.CH4O2S/c5-4-1-6(2-4)3-7;6-4-5-2-1-3-5;1-4(2)3/h3-4H,1-2H2;4H,1-3H2;1H3,(H,2,3)/p-1
InChIKeyIACVUPLFVQAVKI-UHFFFAOYSA-M
XLogP-0.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azetidine-1-carbaldehyde;N,N-dimethylformamide;3-fluoroazetidine-1-carbaldehyde;methanesulfinate
CID 160241243
CID 160775681
CID 160775681
azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde
CID 169431723

Frequently Asked Questions

What is the IUPAC name of azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate?
The IUPAC name of azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate (CID 159630213) is azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate.
What is the SMILES notation for azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate?
The canonical SMILES for azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate is CS(=O)[O-].O=CN1CC(F)C1.O=CN1CCC1.
What is the InChIKey of azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate?
The InChIKey is IACVUPLFVQAVKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6FNO.C4H7NO.CH4O2S/c5-4-1-6(2-4)3-7;6-4-5-2-1-3-5;1-4(2)3/h3-4H,1-2H2;4H,1-3H2;1H3,(H,2,3)/p-1.
What are the key properties of azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate?
azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate has a molecular weight of 267.30 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-1-carbaldehyde;3-fluoroazetidine-1-carbaldehyde;methanesulfinate is sourced from PubChem (CID 159630213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).