[4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium

C18H13O2S2+ — CID 134974456

IUPAC[4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C=C(Sc2ccccc2)C(=O)C=C1Sc1ccccc1
InChIInChI=1S/C18H12O2S2/c19-15-12-18(22-14-9-5-2-6-10-14)16(20)11-17(15)21-13-7-3-1-4-8-13/h1-12H/p+1
InChIKeyCQBMMTIVMOJHSO-UHFFFAOYSA-O
MW325.43 g/mol
LogP4.47
Rot. Bonds4

About [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium

[4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium (PubChem CID 134974456) has the molecular formula C18H13O2S2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium.

Molecular Properties

Compound Name[4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium
PubChem CID134974456
Molecular FormulaC18H13O2S2+
Molecular Weight325.43 g/mol
Exact Mass325.04
IUPAC Name[4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C=C(Sc2ccccc2)C(=O)C=C1Sc1ccccc1
InChIInChI=1S/C18H12O2S2/c19-15-12-18(22-14-9-5-2-6-10-14)16(20)11-17(15)21-13-7-3-1-4-8-13/h1-12H/p+1
InChIKeyCQBMMTIVMOJHSO-UHFFFAOYSA-O
XLogP4.47
TPSA38.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium?
The IUPAC name of [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium (CID 134974456) is [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium.
What is the SMILES notation for [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium?
The canonical SMILES for [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium is [H]/[O+]=C1\C=C(Sc2ccccc2)C(=O)C=C1Sc1ccccc1.
What is the InChIKey of [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium?
The InChIKey is CQBMMTIVMOJHSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12O2S2/c19-15-12-18(22-14-9-5-2-6-10-14)16(20)11-17(15)21-13-7-3-1-4-8-13/h1-12H/p+1.
What are the key properties of [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium?
[4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium has a molecular weight of 325.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2,5-bis(phenylsulfanyl)cyclohexa-2,5-dien-1-ylidene]oxidanium is sourced from PubChem (CID 134974456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).