1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol

C14H19Cl2NO2S — CID 110019804

IUPAC1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(CCS(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H19Cl2NO2S/c1-10(18)11-4-5-17(9-11)6-7-20(19)14-8-12(15)2-3-13(14)16/h2-3,8,10-11,18H,4-7,9H2,1H3
InChIKeyFRVQJXZZEZOYJE-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.80
Rot. Bonds5

About 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol

1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol (PubChem CID 110019804) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol
PubChem CID110019804
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(CCS(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H19Cl2NO2S/c1-10(18)11-4-5-17(9-11)6-7-20(19)14-8-12(15)2-3-13(14)16/h2-3,8,10-11,18H,4-7,9H2,1H3
InChIKeyFRVQJXZZEZOYJE-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol (CID 110019804) is 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol is CC(O)C1CCN(CCS(=O)c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol?
The InChIKey is FRVQJXZZEZOYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-10(18)11-4-5-17(9-11)6-7-20(19)14-8-12(15)2-3-13(14)16/h2-3,8,10-11,18H,4-7,9H2,1H3.
What are the key properties of 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol?
1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol has a molecular weight of 336.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 110019804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).