phenol;2-sulfanylphenol

C18H18O3S — CID 67127382

IUPACphenol;2-sulfanylphenol
SMILESOc1ccccc1.Oc1ccccc1.Oc1ccccc1S
InChIInChI=1S/C6H6OS.2C6H6O/c7-5-3-1-2-4-6(5)8;2*7-6-4-2-1-3-5-6/h1-4,7-8H;2*1-5,7H
InChIKeyCEJGXQYOWRZUKT-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.47
Rot. Bonds

About phenol;2-sulfanylphenol

phenol;2-sulfanylphenol (PubChem CID 67127382) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is phenol;2-sulfanylphenol.

Molecular Properties

Compound Namephenol;2-sulfanylphenol
PubChem CID67127382
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Namephenol;2-sulfanylphenol
SMILESOc1ccccc1.Oc1ccccc1.Oc1ccccc1S
InChIInChI=1S/C6H6OS.2C6H6O/c7-5-3-1-2-4-6(5)8;2*7-6-4-2-1-3-5-6/h1-4,7-8H;2*1-5,7H
InChIKeyCEJGXQYOWRZUKT-UHFFFAOYSA-N
XLogP4.47
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenol;2-sulfanylphenol?
The IUPAC name of phenol;2-sulfanylphenol (CID 67127382) is phenol;2-sulfanylphenol.
What is the SMILES notation for phenol;2-sulfanylphenol?
The canonical SMILES for phenol;2-sulfanylphenol is Oc1ccccc1.Oc1ccccc1.Oc1ccccc1S.
What is the InChIKey of phenol;2-sulfanylphenol?
The InChIKey is CEJGXQYOWRZUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS.2C6H6O/c7-5-3-1-2-4-6(5)8;2*7-6-4-2-1-3-5-6/h1-4,7-8H;2*1-5,7H.
What are the key properties of phenol;2-sulfanylphenol?
phenol;2-sulfanylphenol has a molecular weight of 314.41 g/mol, XLogP of 4.47, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;2-sulfanylphenol is sourced from PubChem (CID 67127382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).