phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone

C11H11NOS — CID 86744274

IUPACphenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone
SMILESO=C(c1ccccc1)C1CNC(=S)C1
InChIInChI=1S/C11H11NOS/c13-11(8-4-2-1-3-5-8)9-6-10(14)12-7-9/h1-5,9H,6-7H2,(H,12,14)
InChIKeyNNTKJFMHCNGHJC-UHFFFAOYSA-N
MW205.28 g/mol
LogP1.81
Rot. Bonds2

About phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone

phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone (PubChem CID 86744274) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone.

Molecular Properties

Compound Namephenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone
PubChem CID86744274
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Namephenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone
SMILESO=C(c1ccccc1)C1CNC(=S)C1
InChIInChI=1S/C11H11NOS/c13-11(8-4-2-1-3-5-8)9-6-10(14)12-7-9/h1-5,9H,6-7H2,(H,12,14)
InChIKeyNNTKJFMHCNGHJC-UHFFFAOYSA-N
XLogP1.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone?
The IUPAC name of phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone (CID 86744274) is phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone.
What is the SMILES notation for phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone?
The canonical SMILES for phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone is O=C(c1ccccc1)C1CNC(=S)C1.
What is the InChIKey of phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone?
The InChIKey is NNTKJFMHCNGHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c13-11(8-4-2-1-3-5-8)9-6-10(14)12-7-9/h1-5,9H,6-7H2,(H,12,14).
What are the key properties of phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone?
phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone has a molecular weight of 205.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone is sourced from PubChem (CID 86744274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).