phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate

C11H11NO2S — CID 87285957

IUPACphenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate
SMILESO=C(Oc1ccccc1)[C@H]1NCCC1=S
InChIInChI=1S/C11H11NO2S/c13-11(10-9(15)6-7-12-10)14-8-4-2-1-3-5-8/h1-5,10,12H,6-7H2/t10-/m0/s1
InChIKeyXBHZYCVXIYNPLQ-JTQLQIEISA-N
MW221.28 g/mol
LogP1.32
Rot. Bonds2

About phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate

phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate (PubChem CID 87285957) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namephenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate
PubChem CID87285957
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namephenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate
SMILESO=C(Oc1ccccc1)[C@H]1NCCC1=S
InChIInChI=1S/C11H11NO2S/c13-11(10-9(15)6-7-12-10)14-8-4-2-1-3-5-8/h1-5,10,12H,6-7H2/t10-/m0/s1
InChIKeyXBHZYCVXIYNPLQ-JTQLQIEISA-N
XLogP1.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate?
The IUPAC name of phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate (CID 87285957) is phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate?
The canonical SMILES for phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate is O=C(Oc1ccccc1)[C@H]1NCCC1=S.
What is the InChIKey of phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate?
The InChIKey is XBHZYCVXIYNPLQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11NO2S/c13-11(10-9(15)6-7-12-10)14-8-4-2-1-3-5-8/h1-5,10,12H,6-7H2/t10-/m0/s1.
What are the key properties of phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate?
phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R)-3-sulfanylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 87285957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).