3-(4-methylphenyl)sulfanylphenol

C13H12OS — CID 20780501

IUPAC3-(4-methylphenyl)sulfanylphenol
SMILESCc1ccc(Sc2cccc(O)c2)cc1
InChIInChI=1S/C13H12OS/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(14)9-13/h2-9,14H,1H3
InChIKeyKWHAWSFIMHIJGD-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.85
Rot. Bonds2

About 3-(4-methylphenyl)sulfanylphenol

3-(4-methylphenyl)sulfanylphenol (PubChem CID 20780501) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanylphenol.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanylphenol
PubChem CID20780501
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name3-(4-methylphenyl)sulfanylphenol
SMILESCc1ccc(Sc2cccc(O)c2)cc1
InChIInChI=1S/C13H12OS/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(14)9-13/h2-9,14H,1H3
InChIKeyKWHAWSFIMHIJGD-UHFFFAOYSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanylphenol?
The IUPAC name of 3-(4-methylphenyl)sulfanylphenol (CID 20780501) is 3-(4-methylphenyl)sulfanylphenol.
What is the SMILES notation for 3-(4-methylphenyl)sulfanylphenol?
The canonical SMILES for 3-(4-methylphenyl)sulfanylphenol is Cc1ccc(Sc2cccc(O)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanylphenol?
The InChIKey is KWHAWSFIMHIJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(14)9-13/h2-9,14H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanylphenol?
3-(4-methylphenyl)sulfanylphenol has a molecular weight of 216.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanylphenol is sourced from PubChem (CID 20780501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).