2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid

C13H15Cl2NO3S — CID 89006741

IUPAC2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCN1Sc1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c14-10-4-1-5-11(15)13(10)20-16-6-2-3-9(16)7-19-8-12(17)18/h1,4-5,9H,2-3,6-8H2,(H,17,18)
InChIKeyODUQOGRFIXUPNF-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.57
Rot. Bonds6

About 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid

2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid (PubChem CID 89006741) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid
PubChem CID89006741
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCN1Sc1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c14-10-4-1-5-11(15)13(10)20-16-6-2-3-9(16)7-19-8-12(17)18/h1,4-5,9H,2-3,6-8H2,(H,17,18)
InChIKeyODUQOGRFIXUPNF-UHFFFAOYSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid (CID 89006741) is 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid is O=C(O)COCC1CCCN1Sc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid?
The InChIKey is ODUQOGRFIXUPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c14-10-4-1-5-11(15)13(10)20-16-6-2-3-9(16)7-19-8-12(17)18/h1,4-5,9H,2-3,6-8H2,(H,17,18).
What are the key properties of 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid?
2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid has a molecular weight of 336.24 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dichlorophenyl)sulfanylpyrrolidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 89006741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).