2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione

C18H10Cl2O2S2 — CID 70697387

IUPAC2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Cl)=C1Sc1ccccc1
InChIInChI=1S/C18H10Cl2O2S2/c19-13-16(22)18(24-12-9-5-2-6-10-12)14(20)15(21)17(13)23-11-7-3-1-4-8-11/h1-10H
InChIKeyIKYBWHHSCGESGQ-UHFFFAOYSA-N
MW393.32 g/mol
LogP5.62
Rot. Bonds4

About 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70697387) has the molecular formula C18H10Cl2O2S2 and a molecular weight of 393.32 g/mol. Its IUPAC name is 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID70697387
Molecular FormulaC18H10Cl2O2S2
Molecular Weight393.32 g/mol
Exact Mass391.95
IUPAC Name2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Cl)=C1Sc1ccccc1
InChIInChI=1S/C18H10Cl2O2S2/c19-13-16(22)18(24-12-9-5-2-6-10-12)14(20)15(21)17(13)23-11-7-3-1-4-8-11/h1-10H
InChIKeyIKYBWHHSCGESGQ-UHFFFAOYSA-N
XLogP5.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.32
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione (CID 70697387) is 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Cl)=C1Sc1ccccc1.
What is the InChIKey of 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IKYBWHHSCGESGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2O2S2/c19-13-16(22)18(24-12-9-5-2-6-10-12)14(20)15(21)17(13)23-11-7-3-1-4-8-11/h1-10H.
What are the key properties of 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 393.32 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70697387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).