2-(2-phenylsulfanylphenyl)ethane-1,1-diol

C14H14O2S — CID 18736339

IUPAC2-(2-phenylsulfanylphenyl)ethane-1,1-diol
SMILESOC(O)Cc1ccccc1Sc1ccccc1
InChIInChI=1S/C14H14O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9,14-16H,10H2
InChIKeyPEIKUCNDVWWAFL-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.69
Rot. Bonds4

About 2-(2-phenylsulfanylphenyl)ethane-1,1-diol

2-(2-phenylsulfanylphenyl)ethane-1,1-diol (PubChem CID 18736339) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(2-phenylsulfanylphenyl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(2-phenylsulfanylphenyl)ethane-1,1-diol
PubChem CID18736339
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name2-(2-phenylsulfanylphenyl)ethane-1,1-diol
SMILESOC(O)Cc1ccccc1Sc1ccccc1
InChIInChI=1S/C14H14O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9,14-16H,10H2
InChIKeyPEIKUCNDVWWAFL-UHFFFAOYSA-N
XLogP2.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylphenyl)ethane-1,1-diol?
The IUPAC name of 2-(2-phenylsulfanylphenyl)ethane-1,1-diol (CID 18736339) is 2-(2-phenylsulfanylphenyl)ethane-1,1-diol.
What is the SMILES notation for 2-(2-phenylsulfanylphenyl)ethane-1,1-diol?
The canonical SMILES for 2-(2-phenylsulfanylphenyl)ethane-1,1-diol is OC(O)Cc1ccccc1Sc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylphenyl)ethane-1,1-diol?
The InChIKey is PEIKUCNDVWWAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9,14-16H,10H2.
What are the key properties of 2-(2-phenylsulfanylphenyl)ethane-1,1-diol?
2-(2-phenylsulfanylphenyl)ethane-1,1-diol has a molecular weight of 246.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylphenyl)ethane-1,1-diol is sourced from PubChem (CID 18736339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).