3-phenylsulfanyl-2-sulfanyloxyphenol

C12H10O2S2 — CID 172565147

IUPAC3-phenylsulfanyl-2-sulfanyloxyphenol
SMILESOc1cccc(Sc2ccccc2)c1OS
InChIInChI=1S/C12H10O2S2/c13-10-7-4-8-11(12(10)14-15)16-9-5-2-1-3-6-9/h1-8,13,15H
InChIKeyJNNKMUONECVJML-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.77
Rot. Bonds3

About 3-phenylsulfanyl-2-sulfanyloxyphenol

3-phenylsulfanyl-2-sulfanyloxyphenol (PubChem CID 172565147) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-phenylsulfanyl-2-sulfanyloxyphenol.

Molecular Properties

Compound Name3-phenylsulfanyl-2-sulfanyloxyphenol
PubChem CID172565147
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC Name3-phenylsulfanyl-2-sulfanyloxyphenol
SMILESOc1cccc(Sc2ccccc2)c1OS
InChIInChI=1S/C12H10O2S2/c13-10-7-4-8-11(12(10)14-15)16-9-5-2-1-3-6-9/h1-8,13,15H
InChIKeyJNNKMUONECVJML-UHFFFAOYSA-N
XLogP3.77
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-2-sulfanyloxyphenol?
The IUPAC name of 3-phenylsulfanyl-2-sulfanyloxyphenol (CID 172565147) is 3-phenylsulfanyl-2-sulfanyloxyphenol.
What is the SMILES notation for 3-phenylsulfanyl-2-sulfanyloxyphenol?
The canonical SMILES for 3-phenylsulfanyl-2-sulfanyloxyphenol is Oc1cccc(Sc2ccccc2)c1OS.
What is the InChIKey of 3-phenylsulfanyl-2-sulfanyloxyphenol?
The InChIKey is JNNKMUONECVJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c13-10-7-4-8-11(12(10)14-15)16-9-5-2-1-3-6-9/h1-8,13,15H.
What are the key properties of 3-phenylsulfanyl-2-sulfanyloxyphenol?
3-phenylsulfanyl-2-sulfanyloxyphenol has a molecular weight of 250.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-2-sulfanyloxyphenol is sourced from PubChem (CID 172565147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).