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

C15H16S2 — CID 504311

IUPAC1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene
SMILESCc1ccc(SCSc2ccc(C)cc2)cc1
InChIInChI=1S/C15H16S2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyMGPBMQMFPKAALA-UHFFFAOYSA-N
MW260.43 g/mol
LogP5.15
Rot. Bonds4

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

1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene (PubChem CID 504311) has the molecular formula C15H16S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene
PubChem CID504311
Molecular FormulaC15H16S2
Molecular Weight260.43 g/mol
Exact Mass260.07
IUPAC Name1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene
SMILESCc1ccc(SCSc2ccc(C)cc2)cc1
InChIInChI=1S/C15H16S2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyMGPBMQMFPKAALA-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene?
The IUPAC name of 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene (CID 504311) is 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene.
What is the SMILES notation for 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene?
The canonical SMILES for 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene is Cc1ccc(SCSc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene?
The InChIKey is MGPBMQMFPKAALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene?
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene has a molecular weight of 260.43 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanyl]benzene is sourced from PubChem (CID 504311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).