2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione

C14H12O4S — CID 11219610

IUPAC2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C14H12O4S/c1-9-3-5-11(6-4-9)19(17)13-8-10(15)7-12(18-2)14(13)16/h3-8H,1-2H3/t19-/m0/s1
InChIKeyQKSHRPJNIFGBBQ-IBGZPJMESA-N
MW276.31 g/mol
LogP1.67
Rot. Bonds3

About 2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione

2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11219610) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID11219610
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C14H12O4S/c1-9-3-5-11(6-4-9)19(17)13-8-10(15)7-12(18-2)14(13)16/h3-8H,1-2H3/t19-/m0/s1
InChIKeyQKSHRPJNIFGBBQ-IBGZPJMESA-N
XLogP1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.67
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-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione (CID 11219610) is 2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C=C([S@@](=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QKSHRPJNIFGBBQ-IBGZPJMESA-N. The full InChI is InChI=1S/C14H12O4S/c1-9-3-5-11(6-4-9)19(17)13-8-10(15)7-12(18-2)14(13)16/h3-8H,1-2H3/t19-/m0/s1.
What are the key properties of 2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11219610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).