1,2,4-trimethyl-3-(phenyldisulfanyl)benzene

C15H16S2 — CID 57254609

IUPAC1,2,4-trimethyl-3-(phenyldisulfanyl)benzene
SMILESCc1ccc(C)c(SSc2ccccc2)c1C
InChIInChI=1S/C15H16S2/c1-11-9-10-12(2)15(13(11)3)17-16-14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyPKKFRNNGGSLJCF-UHFFFAOYSA-N
MW260.43 g/mol
LogP5.41
Rot. Bonds3

About 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene

1,2,4-trimethyl-3-(phenyldisulfanyl)benzene (PubChem CID 57254609) has the molecular formula C15H16S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene.

Molecular Properties

Compound Name1,2,4-trimethyl-3-(phenyldisulfanyl)benzene
PubChem CID57254609
Molecular FormulaC15H16S2
Molecular Weight260.43 g/mol
Exact Mass260.07
IUPAC Name1,2,4-trimethyl-3-(phenyldisulfanyl)benzene
SMILESCc1ccc(C)c(SSc2ccccc2)c1C
InChIInChI=1S/C15H16S2/c1-11-9-10-12(2)15(13(11)3)17-16-14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyPKKFRNNGGSLJCF-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene?
The IUPAC name of 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene (CID 57254609) is 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene.
What is the SMILES notation for 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene?
The canonical SMILES for 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene is Cc1ccc(C)c(SSc2ccccc2)c1C.
What is the InChIKey of 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene?
The InChIKey is PKKFRNNGGSLJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S2/c1-11-9-10-12(2)15(13(11)3)17-16-14-7-5-4-6-8-14/h4-10H,1-3H3.
What are the key properties of 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene?
1,2,4-trimethyl-3-(phenyldisulfanyl)benzene has a molecular weight of 260.43 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-3-(phenyldisulfanyl)benzene is sourced from PubChem (CID 57254609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).