benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium

C19H25OS+ — CID 18350087

IUPACbenzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium
SMILESCc1cc([S+](C)Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H24OS/c1-14-11-16(12-17(18(14)20)19(2,3)4)21(5)13-15-9-7-6-8-10-15/h6-12H,13H2,1-5H3/p+1
InChIKeyFUQTVGBFPMQZNH-UHFFFAOYSA-O
MW301.47 g/mol
LogP4.81
Rot. Bonds3

About benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium

benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium (PubChem CID 18350087) has the molecular formula C19H25OS+ and a molecular weight of 301.47 g/mol. Its IUPAC name is benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium.

Molecular Properties

Compound Namebenzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium
PubChem CID18350087
Molecular FormulaC19H25OS+
Molecular Weight301.47 g/mol
Exact Mass301.16
IUPAC Namebenzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium
SMILESCc1cc([S+](C)Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H24OS/c1-14-11-16(12-17(18(14)20)19(2,3)4)21(5)13-15-9-7-6-8-10-15/h6-12H,13H2,1-5H3/p+1
InChIKeyFUQTVGBFPMQZNH-UHFFFAOYSA-O
XLogP4.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium?
The IUPAC name of benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium (CID 18350087) is benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium.
What is the SMILES notation for benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium?
The canonical SMILES for benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium is Cc1cc([S+](C)Cc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium?
The InChIKey is FUQTVGBFPMQZNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24OS/c1-14-11-16(12-17(18(14)20)19(2,3)4)21(5)13-15-9-7-6-8-10-15/h6-12H,13H2,1-5H3/p+1.
What are the key properties of benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium?
benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium has a molecular weight of 301.47 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium is sourced from PubChem (CID 18350087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).