5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione

C15H14O4S — CID 11694955

IUPAC5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C)=C([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H14O4S/c1-9-4-6-11(7-5-9)20(18)15-10(2)12(16)8-13(19-3)14(15)17/h4-8H,1-3H3/t20-/m0/s1
InChIKeyHAZFTLRTHNUICW-FQEVSTJZSA-N
MW290.34 g/mol
LogP2.06
Rot. Bonds3

About 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione

5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11694955) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID11694955
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C)=C([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H14O4S/c1-9-4-6-11(7-5-9)20(18)15-10(2)12(16)8-13(19-3)14(15)17/h4-8H,1-3H3/t20-/m0/s1
InChIKeyHAZFTLRTHNUICW-FQEVSTJZSA-N
XLogP2.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.06
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 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione (CID 11694955) is 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(C)=C([S@@](=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HAZFTLRTHNUICW-FQEVSTJZSA-N. The full InChI is InChI=1S/C15H14O4S/c1-9-4-6-11(7-5-9)20(18)15-10(2)12(16)8-13(19-3)14(15)17/h4-8H,1-3H3/t20-/m0/s1.
What are the key properties of 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 290.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11694955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).