2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione

C20H16O2S2 — CID 54305778

IUPAC2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(SCc2ccccc2)C(=O)C=C1SCc1ccccc1
InChIInChI=1S/C20H16O2S2/c21-17-12-20(24-14-16-9-5-2-6-10-16)18(22)11-19(17)23-13-15-7-3-1-4-8-15/h1-12H,13-14H2
InChIKeySHJNCXITOILYLZ-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.77
Rot. Bonds6

About 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione

2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 54305778) has the molecular formula C20H16O2S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID54305778
Molecular FormulaC20H16O2S2
Molecular Weight352.48 g/mol
Exact Mass352.06
IUPAC Name2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(SCc2ccccc2)C(=O)C=C1SCc1ccccc1
InChIInChI=1S/C20H16O2S2/c21-17-12-20(24-14-16-9-5-2-6-10-16)18(22)11-19(17)23-13-15-7-3-1-4-8-15/h1-12H,13-14H2
InChIKeySHJNCXITOILYLZ-UHFFFAOYSA-N
XLogP4.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 14641704
3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 101079447
2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione
CID 139943523
2-benzylsulfanylimidazol-1-amine
CID 22177467
1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
CID 3090418
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one
CID 138976371
4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one
CID 155718904
1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-benzylsulfanyl-4-methylsulfanylbenzene
CID 13058449
benzyl thiohypochlorite
CID 11332618
S-benzylthiohydroxylamine
CID 14664407

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione (CID 54305778) is 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(SCc2ccccc2)C(=O)C=C1SCc1ccccc1.
What is the InChIKey of 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SHJNCXITOILYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2S2/c21-17-12-20(24-14-16-9-5-2-6-10-16)18(22)11-19(17)23-13-15-7-3-1-4-8-15/h1-12H,13-14H2.
What are the key properties of 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 352.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 54305778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).