3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C13H17ClN2OS — CID 86690995

IUPAC3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1cc(Cl)ccc1SCCC(=O)N1CCCC1
InChIInChI=1S/C13H17ClN2OS/c14-10-3-4-12(11(15)9-10)18-8-5-13(17)16-6-1-2-7-16/h3-4,9H,1-2,5-8,15H2
InChIKeyPRFFNUSPHXEVDC-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.03
Rot. Bonds4

About 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 86690995) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID86690995
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1cc(Cl)ccc1SCCC(=O)N1CCCC1
InChIInChI=1S/C13H17ClN2OS/c14-10-3-4-12(11(15)9-10)18-8-5-13(17)16-6-1-2-7-16/h3-4,9H,1-2,5-8,15H2
InChIKeyPRFFNUSPHXEVDC-UHFFFAOYSA-N
XLogP3.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 86690995) is 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is Nc1cc(Cl)ccc1SCCC(=O)N1CCCC1.
What is the InChIKey of 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PRFFNUSPHXEVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c14-10-3-4-12(11(15)9-10)18-8-5-13(17)16-6-1-2-7-16/h3-4,9H,1-2,5-8,15H2.
What are the key properties of 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 284.81 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 86690995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).