1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene

C16H18S3 — CID 11558587

IUPAC1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene
SMILESCc1cccc(CSSSCc2cccc(C)c2)c1
InChIInChI=1S/C16H18S3/c1-13-5-3-7-15(9-13)11-17-19-18-12-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3
InChIKeyNLLYXLCVYYBNLN-UHFFFAOYSA-N
MW306.52 g/mol
LogP6.03
Rot. Bonds6

About 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene

1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene (PubChem CID 11558587) has the molecular formula C16H18S3 and a molecular weight of 306.52 g/mol. Its IUPAC name is 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene
PubChem CID11558587
Molecular FormulaC16H18S3
Molecular Weight306.52 g/mol
Exact Mass306.06
IUPAC Name1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene
SMILESCc1cccc(CSSSCc2cccc(C)c2)c1
InChIInChI=1S/C16H18S3/c1-13-5-3-7-15(9-13)11-17-19-18-12-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3
InChIKeyNLLYXLCVYYBNLN-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene?
The IUPAC name of 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene (CID 11558587) is 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene.
What is the SMILES notation for 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene?
The canonical SMILES for 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene is Cc1cccc(CSSSCc2cccc(C)c2)c1.
What is the InChIKey of 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene?
The InChIKey is NLLYXLCVYYBNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S3/c1-13-5-3-7-15(9-13)11-17-19-18-12-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene?
1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene has a molecular weight of 306.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(3-methylphenyl)methyltrisulfanyl]methyl]benzene is sourced from PubChem (CID 11558587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).