3-sulfanylphenol

C12H12O2S2 — CID 118703773

IUPAC3-sulfanylphenol
SMILESOc1cccc(S)c1.Oc1cccc(S)c1
InChIInChI=1S/2C6H6OS/c2*7-5-2-1-3-6(8)4-5/h2*1-4,7-8H
InChIKeyQCOCRSBBOFJASG-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.36
Rot. Bonds

About 3-sulfanylphenol

3-sulfanylphenol (PubChem CID 118703773) has the molecular formula C12H12O2S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-sulfanylphenol.

Molecular Properties

Compound Name3-sulfanylphenol
PubChem CID118703773
Molecular FormulaC12H12O2S2
Molecular Weight252.36 g/mol
Exact Mass252.03
IUPAC Name3-sulfanylphenol
SMILESOc1cccc(S)c1.Oc1cccc(S)c1
InChIInChI=1S/2C6H6OS/c2*7-5-2-1-3-6(8)4-5/h2*1-4,7-8H
InChIKeyQCOCRSBBOFJASG-UHFFFAOYSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.36
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 3-sulfanylphenol?
The IUPAC name of 3-sulfanylphenol (CID 118703773) is 3-sulfanylphenol.
What is the SMILES notation for 3-sulfanylphenol?
The canonical SMILES for 3-sulfanylphenol is Oc1cccc(S)c1.Oc1cccc(S)c1.
What is the InChIKey of 3-sulfanylphenol?
The InChIKey is QCOCRSBBOFJASG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6OS/c2*7-5-2-1-3-6(8)4-5/h2*1-4,7-8H.
What are the key properties of 3-sulfanylphenol?
3-sulfanylphenol has a molecular weight of 252.36 g/mol, XLogP of 3.36, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylphenol is sourced from PubChem (CID 118703773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).