formic acid;2-methyl-1-phenylsulfanylpyrrolidine

C12H17NO2S — CID 142344019

IUPACformic acid;2-methyl-1-phenylsulfanylpyrrolidine
SMILESCC1CCCN1Sc1ccccc1.O=CO
InChIInChI=1S/C11H15NS.CH2O2/c1-10-6-5-9-12(10)13-11-7-3-2-4-8-11;2-1-3/h2-4,7-8,10H,5-6,9H2,1H3;1H,(H,2,3)
InChIKeyXHLRLXKTYMWHBP-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.88
Rot. Bonds2

About formic acid;2-methyl-1-phenylsulfanylpyrrolidine

formic acid;2-methyl-1-phenylsulfanylpyrrolidine (PubChem CID 142344019) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is formic acid;2-methyl-1-phenylsulfanylpyrrolidine.

Molecular Properties

Compound Nameformic acid;2-methyl-1-phenylsulfanylpyrrolidine
PubChem CID142344019
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameformic acid;2-methyl-1-phenylsulfanylpyrrolidine
SMILESCC1CCCN1Sc1ccccc1.O=CO
InChIInChI=1S/C11H15NS.CH2O2/c1-10-6-5-9-12(10)13-11-7-3-2-4-8-11;2-1-3/h2-4,7-8,10H,5-6,9H2,1H3;1H,(H,2,3)
InChIKeyXHLRLXKTYMWHBP-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-methyl-1-phenylsulfanylpyrrolidine?
The IUPAC name of formic acid;2-methyl-1-phenylsulfanylpyrrolidine (CID 142344019) is formic acid;2-methyl-1-phenylsulfanylpyrrolidine.
What is the SMILES notation for formic acid;2-methyl-1-phenylsulfanylpyrrolidine?
The canonical SMILES for formic acid;2-methyl-1-phenylsulfanylpyrrolidine is CC1CCCN1Sc1ccccc1.O=CO.
What is the InChIKey of formic acid;2-methyl-1-phenylsulfanylpyrrolidine?
The InChIKey is XHLRLXKTYMWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS.CH2O2/c1-10-6-5-9-12(10)13-11-7-3-2-4-8-11;2-1-3/h2-4,7-8,10H,5-6,9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;2-methyl-1-phenylsulfanylpyrrolidine?
formic acid;2-methyl-1-phenylsulfanylpyrrolidine has a molecular weight of 239.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methyl-1-phenylsulfanylpyrrolidine is sourced from PubChem (CID 142344019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).