2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione

C24H14O4S3 — CID 166445903

IUPAC2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(Sc2ccc(Sc3ccc(SC4=CC(=O)C=CC4=O)cc3)cc2)=C1
InChIInChI=1S/C24H14O4S3/c25-15-1-11-21(27)23(13-15)30-19-7-3-17(4-8-19)29-18-5-9-20(10-6-18)31-24-14-16(26)2-12-22(24)28/h1-14H
InChIKeyOGCCHXMPDIZTLM-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.21
Rot. Bonds6

About 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione

2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione (PubChem CID 166445903) has the molecular formula C24H14O4S3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione
PubChem CID166445903
Molecular FormulaC24H14O4S3
Molecular Weight462.57 g/mol
Exact Mass462.01
IUPAC Name2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(Sc2ccc(Sc3ccc(SC4=CC(=O)C=CC4=O)cc3)cc2)=C1
InChIInChI=1S/C24H14O4S3/c25-15-1-11-21(27)23(13-15)30-19-7-3-17(4-8-19)29-18-5-9-20(10-6-18)31-24-14-16(26)2-12-22(24)28/h1-14H
InChIKeyOGCCHXMPDIZTLM-UHFFFAOYSA-N
XLogP5.21
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione (CID 166445903) is 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(Sc2ccc(Sc3ccc(SC4=CC(=O)C=CC4=O)cc3)cc2)=C1.
What is the InChIKey of 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OGCCHXMPDIZTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O4S3/c25-15-1-11-21(27)23(13-15)30-19-7-3-17(4-8-19)29-18-5-9-20(10-6-18)31-24-14-16(26)2-12-22(24)28/h1-14H.
What are the key properties of 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione?
2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 462.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylphenyl]sulfanylphenyl]sulfanylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 166445903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).