2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione

C24H15ClO2S3 — CID 70697388

IUPAC2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1
InChIInChI=1S/C24H15ClO2S3/c25-19-20(26)23(29-17-12-6-2-7-13-17)24(30-18-14-8-3-9-15-18)21(27)22(19)28-16-10-4-1-5-11-16/h1-15H
InChIKeyODTSTMJEFAXJRQ-UHFFFAOYSA-N
MW467.04 g/mol
LogP7.18
Rot. Bonds6

About 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione

2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70697388) has the molecular formula C24H15ClO2S3 and a molecular weight of 467.04 g/mol. Its IUPAC name is 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID70697388
Molecular FormulaC24H15ClO2S3
Molecular Weight467.04 g/mol
Exact Mass465.99
IUPAC Name2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1
InChIInChI=1S/C24H15ClO2S3/c25-19-20(26)23(29-17-12-6-2-7-13-17)24(30-18-14-8-3-9-15-18)21(27)22(19)28-16-10-4-1-5-11-16/h1-15H
InChIKeyODTSTMJEFAXJRQ-UHFFFAOYSA-N
XLogP7.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.04
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-Bis(phenylthio)-2,5-cyclohexadiene-1,4-dione
CID 86928
Fumaric acid, 1,4-dithio-, S,S-diphenyl ester
CID 6435287
2,3,5,6-Tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 70682758
2-Hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 70691170
2,5-Dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 70697387
3,4-Bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione
CID 2824406
2,6-Bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 347734
S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate
CID 12937801
1-Chloro-1,3-bis(phenylsulfanyl)propan-2-one
CID 134878292
[4-Oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium
CID 134974456
2-[4-[4-(3,6-Dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione
CID 166445903
[1,4]Benzodithiino[3,2-b]thianthrene-6,13-dione
CID 13008087

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione (CID 70697388) is 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1.
What is the InChIKey of 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ODTSTMJEFAXJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClO2S3/c25-19-20(26)23(29-17-12-6-2-7-13-17)24(30-18-14-8-3-9-15-18)21(27)22(19)28-16-10-4-1-5-11-16/h1-15H.
What are the key properties of 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 467.04 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70697388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).