dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium

C21H21S+ — CID 71663080

IUPACdimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium
SMILESCc1ccc(-c2ccc(-c3cccc([S+](C)C)c3)cc2)cc1
InChIInChI=1S/C21H21S/c1-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-5-4-6-21(15-20)22(2)3/h4-15H,1-3H3/q+1
InChIKeySUSIQVDAONGLQQ-UHFFFAOYSA-N
MW305.47 g/mol
LogP5.57
Rot. Bonds3

About dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium

dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium (PubChem CID 71663080) has the molecular formula C21H21S+ and a molecular weight of 305.47 g/mol. Its IUPAC name is dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium
PubChem CID71663080
Molecular FormulaC21H21S+
Molecular Weight305.47 g/mol
Exact Mass305.14
IUPAC Namedimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium
SMILESCc1ccc(-c2ccc(-c3cccc([S+](C)C)c3)cc2)cc1
InChIInChI=1S/C21H21S/c1-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-5-4-6-21(15-20)22(2)3/h4-15H,1-3H3/q+1
InChIKeySUSIQVDAONGLQQ-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium?
The IUPAC name of dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium (CID 71663080) is dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium.
What is the SMILES notation for dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium?
The canonical SMILES for dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium is Cc1ccc(-c2ccc(-c3cccc([S+](C)C)c3)cc2)cc1.
What is the InChIKey of dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium?
The InChIKey is SUSIQVDAONGLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21S/c1-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-5-4-6-21(15-20)22(2)3/h4-15H,1-3H3/q+1.
What are the key properties of dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium?
dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium has a molecular weight of 305.47 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[4-(4-methylphenyl)phenyl]phenyl]sulfanium is sourced from PubChem (CID 71663080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).