2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol

C14H13FOS2 — CID 62000695

IUPAC2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol
SMILESOc1ccccc1SCCSc1ccc(F)cc1
InChIInChI=1S/C14H13FOS2/c15-11-5-7-12(8-6-11)17-9-10-18-14-4-2-1-3-13(14)16/h1-8,16H,9-10H2
InChIKeyJVWREYPNMCOEHC-UHFFFAOYSA-N
MW280.39 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol

2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol (PubChem CID 62000695) has the molecular formula C14H13FOS2 and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol
PubChem CID62000695
Molecular FormulaC14H13FOS2
Molecular Weight280.39 g/mol
Exact Mass280.04
IUPAC Name2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol
SMILESOc1ccccc1SCCSc1ccc(F)cc1
InChIInChI=1S/C14H13FOS2/c15-11-5-7-12(8-6-11)17-9-10-18-14-4-2-1-3-13(14)16/h1-8,16H,9-10H2
InChIKeyJVWREYPNMCOEHC-UHFFFAOYSA-N
XLogP4.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol (CID 62000695) is 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol is Oc1ccccc1SCCSc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol?
The InChIKey is JVWREYPNMCOEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FOS2/c15-11-5-7-12(8-6-11)17-9-10-18-14-4-2-1-3-13(14)16/h1-8,16H,9-10H2.
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol?
2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol has a molecular weight of 280.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol is sourced from PubChem (CID 62000695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).