2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol

C13H12FNOS — CID 43377097

IUPAC2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol
SMILESNc1cc(CSc2ccc(F)cc2)ccc1O
InChIInChI=1S/C13H12FNOS/c14-10-2-4-11(5-3-10)17-8-9-1-6-13(16)12(15)7-9/h1-7,16H,8,15H2
InChIKeyIPBKKZIMPVMWDU-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.41
Rot. Bonds3

About 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol

2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol (PubChem CID 43377097) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol.

Molecular Properties

Compound Name2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol
PubChem CID43377097
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol
SMILESNc1cc(CSc2ccc(F)cc2)ccc1O
InChIInChI=1S/C13H12FNOS/c14-10-2-4-11(5-3-10)17-8-9-1-6-13(16)12(15)7-9/h1-7,16H,8,15H2
InChIKeyIPBKKZIMPVMWDU-UHFFFAOYSA-N
XLogP3.41
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol?
The IUPAC name of 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol (CID 43377097) is 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol.
What is the SMILES notation for 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol?
The canonical SMILES for 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol is Nc1cc(CSc2ccc(F)cc2)ccc1O.
What is the InChIKey of 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol?
The InChIKey is IPBKKZIMPVMWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c14-10-2-4-11(5-3-10)17-8-9-1-6-13(16)12(15)7-9/h1-7,16H,8,15H2.
What are the key properties of 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol?
2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol has a molecular weight of 249.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol is sourced from PubChem (CID 43377097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).