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

C20H12Cl5NO2S2 — CID 73356813

IUPAC2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione
SMILESO=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCSCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H12Cl5NO2S2/c21-11-12(22)14(24)19(15(25)13(11)23)30-20-16(26-5-7-29-8-6-26)17(27)9-3-1-2-4-10(9)18(20)28/h1-4H,5-8H2
InChIKeyHISXGTHCPPRIDE-UHFFFAOYSA-N
MW539.72 g/mol
LogP7.39
Rot. Bonds3

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

2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione (PubChem CID 73356813) has the molecular formula C20H12Cl5NO2S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione
PubChem CID73356813
Molecular FormulaC20H12Cl5NO2S2
Molecular Weight539.72 g/mol
Exact Mass536.88
IUPAC Name2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione
SMILESO=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCSCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H12Cl5NO2S2/c21-11-12(22)14(24)19(15(25)13(11)23)30-20-16(26-5-7-29-8-6-26)17(27)9-3-1-2-4-10(9)18(20)28/h1-4H,5-8H2
InChIKeyHISXGTHCPPRIDE-UHFFFAOYSA-N
XLogP7.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2,3,4,5,6-Pentachlorophenyl)sulfanyl-3-piperidin-1-ylnaphthalene-1,4-dione
CID 73346159
2-Morpholin-4-yl-3-(2,3,4,5,6-pentachlorophenyl)sulfanylnaphthalene-1,4-dione
CID 73352276
2-(2,3,4,5,6-Pentachlorophenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 73353741

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione (CID 73356813) is 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione is O=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCSCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione?
The InChIKey is HISXGTHCPPRIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl5NO2S2/c21-11-12(22)14(24)19(15(25)13(11)23)30-20-16(26-5-7-29-8-6-26)17(27)9-3-1-2-4-10(9)18(20)28/h1-4H,5-8H2.
What are the key properties of 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione?
2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione has a molecular weight of 539.72 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione is sourced from PubChem (CID 73356813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).