2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate

C20H21NO3S — CID 127260288

IUPAC2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate
SMILESO=C(OCCSc1ccccc1C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C20H21NO3S/c22-19(21-12-6-7-13-21)17-10-4-5-11-18(17)25-15-14-24-20(23)16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2
InChIKeyIOBCMYASGYFMPE-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.87
Rot. Bonds6

About 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate

2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate (PubChem CID 127260288) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate.

Molecular Properties

Compound Name2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate
PubChem CID127260288
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate
SMILESO=C(OCCSc1ccccc1C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C20H21NO3S/c22-19(21-12-6-7-13-21)17-10-4-5-11-18(17)25-15-14-24-20(23)16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2
InChIKeyIOBCMYASGYFMPE-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate?
The IUPAC name of 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate (CID 127260288) is 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate.
What is the SMILES notation for 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate?
The canonical SMILES for 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate is O=C(OCCSc1ccccc1C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate?
The InChIKey is IOBCMYASGYFMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c22-19(21-12-6-7-13-21)17-10-4-5-11-18(17)25-15-14-24-20(23)16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2.
What are the key properties of 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate?
2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate has a molecular weight of 355.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate is sourced from PubChem (CID 127260288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).