3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C17H18O4S — CID 102069024

IUPAC3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(S(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C17H18O4S/c1-10(2)15-13(18)9-14(16(19)17(15)21-4)22(20)12-7-5-11(3)6-8-12/h5-10H,1-4H3
InChIKeyWUWUVKINJICKIS-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.69
Rot. Bonds4

About 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 102069024) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID102069024
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(S(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C17H18O4S/c1-10(2)15-13(18)9-14(16(19)17(15)21-4)22(20)12-7-5-11(3)6-8-12/h5-10H,1-4H3
InChIKeyWUWUVKINJICKIS-UHFFFAOYSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.69
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 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 102069024) is 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C=C(S(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is WUWUVKINJICKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-10(2)15-13(18)9-14(16(19)17(15)21-4)22(20)12-7-5-11(3)6-8-12/h5-10H,1-4H3.
What are the key properties of 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 318.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102069024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).