2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione

C13H10O3S — CID 10944718

IUPAC2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc([S@](=O)C2=CC(=O)C=CC2=O)cc1
InChIInChI=1S/C13H10O3S/c1-9-2-5-11(6-3-9)17(16)13-8-10(14)4-7-12(13)15/h2-8H,1H3/t17-/m0/s1
InChIKeyQNGGYUIDBHXGGO-KRWDZBQOSA-N
MW246.29 g/mol
LogP1.69
Rot. Bonds2

About 2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione

2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10944718) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10944718
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc([S@](=O)C2=CC(=O)C=CC2=O)cc1
InChIInChI=1S/C13H10O3S/c1-9-2-5-11(6-3-9)17(16)13-8-10(14)4-7-12(13)15/h2-8H,1H3/t17-/m0/s1
InChIKeyQNGGYUIDBHXGGO-KRWDZBQOSA-N
XLogP1.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione (CID 10944718) is 2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione is Cc1ccc([S@](=O)C2=CC(=O)C=CC2=O)cc1.
What is the InChIKey of 2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QNGGYUIDBHXGGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C13H10O3S/c1-9-2-5-11(6-3-9)17(16)13-8-10(14)4-7-12(13)15/h2-8H,1H3/t17-/m0/s1.
What are the key properties of 2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 246.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10944718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).