3-sulfanylphenol

C6H6OS — CID 2736613

IUPAC3-sulfanylphenol
SMILESOc1cccc(S)c1
InChIInChI=1S/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKeyDOFIAZGYBIBEGI-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.68
Rot. Bonds

About 3-sulfanylphenol

3-sulfanylphenol (PubChem CID 2736613) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 3-sulfanylphenol.

Molecular Properties

Compound Name3-sulfanylphenol
PubChem CID2736613
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name3-sulfanylphenol
SMILESOc1cccc(S)c1
InChIInChI=1S/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKeyDOFIAZGYBIBEGI-UHFFFAOYSA-N
XLogP1.68
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-sulfanylphenol?
The IUPAC name of 3-sulfanylphenol (CID 2736613) is 3-sulfanylphenol.
What is the SMILES notation for 3-sulfanylphenol?
The canonical SMILES for 3-sulfanylphenol is Oc1cccc(S)c1.
What is the InChIKey of 3-sulfanylphenol?
The InChIKey is DOFIAZGYBIBEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H.
What are the key properties of 3-sulfanylphenol?
3-sulfanylphenol has a molecular weight of 126.18 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylphenol is sourced from PubChem (CID 2736613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).