bis(2-methylsulfanylphenyl)-phenylsulfanium

C20H19S3+ — CID 87494603

IUPACbis(2-methylsulfanylphenyl)-phenylsulfanium
SMILESCSc1ccccc1[S+](c1ccccc1)c1ccccc1SC
InChIInChI=1S/C20H19S3/c1-21-17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22-2/h3-15H,1-2H3/q+1
InChIKeyMABFLIYCOIXFHM-UHFFFAOYSA-N
MW355.57 g/mol
LogP6.23
Rot. Bonds5

About bis(2-methylsulfanylphenyl)-phenylsulfanium

bis(2-methylsulfanylphenyl)-phenylsulfanium (PubChem CID 87494603) has the molecular formula C20H19S3+ and a molecular weight of 355.57 g/mol. Its IUPAC name is bis(2-methylsulfanylphenyl)-phenylsulfanium.

Molecular Properties

Compound Namebis(2-methylsulfanylphenyl)-phenylsulfanium
PubChem CID87494603
Molecular FormulaC20H19S3+
Molecular Weight355.57 g/mol
Exact Mass355.06
IUPAC Namebis(2-methylsulfanylphenyl)-phenylsulfanium
SMILESCSc1ccccc1[S+](c1ccccc1)c1ccccc1SC
InChIInChI=1S/C20H19S3/c1-21-17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22-2/h3-15H,1-2H3/q+1
InChIKeyMABFLIYCOIXFHM-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylsulfanylphenyl)-phenylsulfanium?
The IUPAC name of bis(2-methylsulfanylphenyl)-phenylsulfanium (CID 87494603) is bis(2-methylsulfanylphenyl)-phenylsulfanium.
What is the SMILES notation for bis(2-methylsulfanylphenyl)-phenylsulfanium?
The canonical SMILES for bis(2-methylsulfanylphenyl)-phenylsulfanium is CSc1ccccc1[S+](c1ccccc1)c1ccccc1SC.
What is the InChIKey of bis(2-methylsulfanylphenyl)-phenylsulfanium?
The InChIKey is MABFLIYCOIXFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19S3/c1-21-17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22-2/h3-15H,1-2H3/q+1.
What are the key properties of bis(2-methylsulfanylphenyl)-phenylsulfanium?
bis(2-methylsulfanylphenyl)-phenylsulfanium has a molecular weight of 355.57 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylsulfanylphenyl)-phenylsulfanium is sourced from PubChem (CID 87494603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).