3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one

C15H17Cl2NO2S — CID 71925023

IUPAC3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
SMILESO=C1C(Sc2ccc(Cl)c(Cl)c2)CCN1C1CCOCC1
InChIInChI=1S/C15H17Cl2NO2S/c16-12-2-1-11(9-13(12)17)21-14-3-6-18(15(14)19)10-4-7-20-8-5-10/h1-2,9-10,14H,3-8H2
InChIKeyKQOAWBUOGAHCJT-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.87
Rot. Bonds3

About 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one

3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one (PubChem CID 71925023) has the molecular formula C15H17Cl2NO2S and a molecular weight of 346.28 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
PubChem CID71925023
Molecular FormulaC15H17Cl2NO2S
Molecular Weight346.28 g/mol
Exact Mass345.04
IUPAC Name3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
SMILESO=C1C(Sc2ccc(Cl)c(Cl)c2)CCN1C1CCOCC1
InChIInChI=1S/C15H17Cl2NO2S/c16-12-2-1-11(9-13(12)17)21-14-3-6-18(15(14)19)10-4-7-20-8-5-10/h1-2,9-10,14H,3-8H2
InChIKeyKQOAWBUOGAHCJT-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one (CID 71925023) is 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one is O=C1C(Sc2ccc(Cl)c(Cl)c2)CCN1C1CCOCC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one?
The InChIKey is KQOAWBUOGAHCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO2S/c16-12-2-1-11(9-13(12)17)21-14-3-6-18(15(14)19)10-4-7-20-8-5-10/h1-2,9-10,14H,3-8H2.
What are the key properties of 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one?
3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one has a molecular weight of 346.28 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 71925023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).