(2-hydroxy-4-methylphenyl)-dimethylsulfanium

C9H13OS+ — CID 161182706

IUPAC(2-hydroxy-4-methylphenyl)-dimethylsulfanium
SMILESCc1ccc([S+](C)C)c(O)c1
InChIInChI=1S/C9H12OS/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1-3H3/p+1
InChIKeyUSRHPIZSDQVVCM-UHFFFAOYSA-O
MW169.27 g/mol
LogP1.94
Rot. Bonds1

About (2-hydroxy-4-methylphenyl)-dimethylsulfanium

(2-hydroxy-4-methylphenyl)-dimethylsulfanium (PubChem CID 161182706) has the molecular formula C9H13OS+ and a molecular weight of 169.27 g/mol. Its IUPAC name is (2-hydroxy-4-methylphenyl)-dimethylsulfanium.

Molecular Properties

Compound Name(2-hydroxy-4-methylphenyl)-dimethylsulfanium
PubChem CID161182706
Molecular FormulaC9H13OS+
Molecular Weight169.27 g/mol
Exact Mass169.07
IUPAC Name(2-hydroxy-4-methylphenyl)-dimethylsulfanium
SMILESCc1ccc([S+](C)C)c(O)c1
InChIInChI=1S/C9H12OS/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1-3H3/p+1
InChIKeyUSRHPIZSDQVVCM-UHFFFAOYSA-O
XLogP1.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.94
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 (2-hydroxy-4-methylphenyl)-dimethylsulfanium?
The IUPAC name of (2-hydroxy-4-methylphenyl)-dimethylsulfanium (CID 161182706) is (2-hydroxy-4-methylphenyl)-dimethylsulfanium.
What is the SMILES notation for (2-hydroxy-4-methylphenyl)-dimethylsulfanium?
The canonical SMILES for (2-hydroxy-4-methylphenyl)-dimethylsulfanium is Cc1ccc([S+](C)C)c(O)c1.
What is the InChIKey of (2-hydroxy-4-methylphenyl)-dimethylsulfanium?
The InChIKey is USRHPIZSDQVVCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12OS/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1-3H3/p+1.
What are the key properties of (2-hydroxy-4-methylphenyl)-dimethylsulfanium?
(2-hydroxy-4-methylphenyl)-dimethylsulfanium has a molecular weight of 169.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylphenyl)-dimethylsulfanium is sourced from PubChem (CID 161182706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).