2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione

C20H12Cl5NO2S — CID 73353741

IUPAC2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H12Cl5NO2S/c21-11-12(22)14(24)19(15(25)13(11)23)29-20-16(26-7-3-4-8-26)17(27)9-5-1-2-6-10(9)18(20)28/h1-2,5-6H,3-4,7-8H2
InChIKeyPPZRHJQXEKCFKN-UHFFFAOYSA-N
MW507.65 g/mol
LogP7.43
Rot. Bonds3

About 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione

2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione (PubChem CID 73353741) has the molecular formula C20H12Cl5NO2S and a molecular weight of 507.65 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione
PubChem CID73353741
Molecular FormulaC20H12Cl5NO2S
Molecular Weight507.65 g/mol
Exact Mass504.90
IUPAC Name2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H12Cl5NO2S/c21-11-12(22)14(24)19(15(25)13(11)23)29-20-16(26-7-3-4-8-26)17(27)9-5-1-2-6-10(9)18(20)28/h1-2,5-6H,3-4,7-8H2
InChIKeyPPZRHJQXEKCFKN-UHFFFAOYSA-N
XLogP7.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione (CID 73353741) is 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione is O=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The InChIKey is PPZRHJQXEKCFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl5NO2S/c21-11-12(22)14(24)19(15(25)13(11)23)29-20-16(26-7-3-4-8-26)17(27)9-5-1-2-6-10(9)18(20)28/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione has a molecular weight of 507.65 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 73353741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).