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

C21H14Cl5NO2S — CID 73346159

IUPAC2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H14Cl5NO2S/c22-12-13(23)15(25)20(16(26)14(12)24)30-21-17(27-8-4-1-5-9-27)18(28)10-6-2-3-7-11(10)19(21)29/h2-3,6-7H,1,4-5,8-9H2
InChIKeyHKEABVWKKMVBJG-UHFFFAOYSA-N
MW521.68 g/mol
LogP7.82
Rot. Bonds3

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

2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 73346159) has the molecular formula C21H14Cl5NO2S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID73346159
Molecular FormulaC21H14Cl5NO2S
Molecular Weight521.68 g/mol
Exact Mass518.92
IUPAC Name2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H14Cl5NO2S/c22-12-13(23)15(25)20(16(26)14(12)24)30-21-17(27-8-4-1-5-9-27)18(28)10-6-2-3-7-11(10)19(21)29/h2-3,6-7H,1,4-5,8-9H2
InChIKeyHKEABVWKKMVBJG-UHFFFAOYSA-N
XLogP7.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 57.82
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-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione (CID 73346159) is 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione is O=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is HKEABVWKKMVBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl5NO2S/c22-12-13(23)15(25)20(16(26)14(12)24)30-21-17(27-8-4-1-5-9-27)18(28)10-6-2-3-7-11(10)19(21)29/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione?
2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 521.68 g/mol, XLogP of 7.82, 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-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 73346159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).