1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene

C16H18OS2 — CID 22407275

IUPAC1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene
SMILESCc1ccc(CSOSCc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18OS2/c1-13-3-7-15(8-4-13)11-18-17-19-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyINDPOVHMTQXHFS-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.32
Rot. Bonds6

About 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene

1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene (PubChem CID 22407275) has the molecular formula C16H18OS2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene
PubChem CID22407275
Molecular FormulaC16H18OS2
Molecular Weight290.45 g/mol
Exact Mass290.08
IUPAC Name1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene
SMILESCc1ccc(CSOSCc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18OS2/c1-13-3-7-15(8-4-13)11-18-17-19-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyINDPOVHMTQXHFS-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene?
The IUPAC name of 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene (CID 22407275) is 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene.
What is the SMILES notation for 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene?
The canonical SMILES for 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene is Cc1ccc(CSOSCc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene?
The InChIKey is INDPOVHMTQXHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS2/c1-13-3-7-15(8-4-13)11-18-17-19-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene?
1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene has a molecular weight of 290.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylphenyl)methylsulfanyloxysulfanylmethyl]benzene is sourced from PubChem (CID 22407275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).