2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione

C8H8O2S2 — CID 10987272

IUPAC2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESCSC1=C(SC)C(=O)C=CC1=O
InChIInChI=1S/C8H8O2S2/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3
InChIKeyJLFWODQFZUUTTM-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.63
Rot. Bonds2

About 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione

2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10987272) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10987272
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Name2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESCSC1=C(SC)C(=O)C=CC1=O
InChIInChI=1S/C8H8O2S2/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3
InChIKeyJLFWODQFZUUTTM-UHFFFAOYSA-N
XLogP1.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione (CID 10987272) is 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione is CSC1=C(SC)C(=O)C=CC1=O.
What is the InChIKey of 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JLFWODQFZUUTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S2/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3.
What are the key properties of 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 200.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10987272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).