2-benzylsulfanylphenol

C13H12OS — CID 563398

IUPAC2-benzylsulfanylphenol
SMILESOc1ccccc1SCc1ccccc1
InChIInChI=1S/C13H12OS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyOWZPCVGKLYOVLV-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.68
Rot. Bonds3

About 2-benzylsulfanylphenol

2-benzylsulfanylphenol (PubChem CID 563398) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-benzylsulfanylphenol.

Molecular Properties

Compound Name2-benzylsulfanylphenol
PubChem CID563398
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name2-benzylsulfanylphenol
SMILESOc1ccccc1SCc1ccccc1
InChIInChI=1S/C13H12OS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyOWZPCVGKLYOVLV-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylphenol?
The IUPAC name of 2-benzylsulfanylphenol (CID 563398) is 2-benzylsulfanylphenol.
What is the SMILES notation for 2-benzylsulfanylphenol?
The canonical SMILES for 2-benzylsulfanylphenol is Oc1ccccc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylphenol?
The InChIKey is OWZPCVGKLYOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,14H,10H2.
What are the key properties of 2-benzylsulfanylphenol?
2-benzylsulfanylphenol has a molecular weight of 216.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylphenol is sourced from PubChem (CID 563398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).