1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene

C15H16O3S2 — CID 11958102

IUPAC1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene
SMILESCOc1ccc(CSS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C15H16O3S2/c1-12-3-9-15(10-4-12)20(16,17)19-11-13-5-7-14(18-2)8-6-13/h3-10H,11H2,1-2H3
InChIKeySJBOKLOBSYZREV-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.63
Rot. Bonds5

About 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene

1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene (PubChem CID 11958102) has the molecular formula C15H16O3S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene
PubChem CID11958102
Molecular FormulaC15H16O3S2
Molecular Weight308.42 g/mol
Exact Mass308.05
IUPAC Name1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene
SMILESCOc1ccc(CSS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C15H16O3S2/c1-12-3-9-15(10-4-12)20(16,17)19-11-13-5-7-14(18-2)8-6-13/h3-10H,11H2,1-2H3
InChIKeySJBOKLOBSYZREV-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene (CID 11958102) is 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene is COc1ccc(CSS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene?
The InChIKey is SJBOKLOBSYZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S2/c1-12-3-9-15(10-4-12)20(16,17)19-11-13-5-7-14(18-2)8-6-13/h3-10H,11H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene?
1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene has a molecular weight of 308.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 11958102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).