sulfanyl cyclopropanecarboxylate

C4H6O2S — CID 174803400

IUPACsulfanyl cyclopropanecarboxylate
SMILESO=C(OS)C1CC1
InChIInChI=1S/C4H6O2S/c5-4(6-7)3-1-2-3/h3,7H,1-2H2
InChIKeyYSOYNNLTMXDEHQ-UHFFFAOYSA-N
MW118.16 g/mol
LogP0.78
Rot. Bonds1

About sulfanyl cyclopropanecarboxylate

sulfanyl cyclopropanecarboxylate (PubChem CID 174803400) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is sulfanyl cyclopropanecarboxylate.

Molecular Properties

Compound Namesulfanyl cyclopropanecarboxylate
PubChem CID174803400
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Namesulfanyl cyclopropanecarboxylate
SMILESO=C(OS)C1CC1
InChIInChI=1S/C4H6O2S/c5-4(6-7)3-1-2-3/h3,7H,1-2H2
InChIKeyYSOYNNLTMXDEHQ-UHFFFAOYSA-N
XLogP0.78
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl cyclopropanecarboxylate?
The IUPAC name of sulfanyl cyclopropanecarboxylate (CID 174803400) is sulfanyl cyclopropanecarboxylate.
What is the SMILES notation for sulfanyl cyclopropanecarboxylate?
The canonical SMILES for sulfanyl cyclopropanecarboxylate is O=C(OS)C1CC1.
What is the InChIKey of sulfanyl cyclopropanecarboxylate?
The InChIKey is YSOYNNLTMXDEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c5-4(6-7)3-1-2-3/h3,7H,1-2H2.
What are the key properties of sulfanyl cyclopropanecarboxylate?
sulfanyl cyclopropanecarboxylate has a molecular weight of 118.16 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl cyclopropanecarboxylate is sourced from PubChem (CID 174803400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).