2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole

C15H12FNO2S — CID 2256886

IUPAC2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole
SMILESFc1ccccc1OCCSc1nc2ccccc2o1
InChIInChI=1S/C15H12FNO2S/c16-11-5-1-3-7-13(11)18-9-10-20-15-17-12-6-2-4-8-14(12)19-15/h1-8H,9-10H2
InChIKeyNNBSYRBWBWXGLN-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.14
Rot. Bonds5

About 2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole

2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole (PubChem CID 2256886) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole
PubChem CID2256886
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole
SMILESFc1ccccc1OCCSc1nc2ccccc2o1
InChIInChI=1S/C15H12FNO2S/c16-11-5-1-3-7-13(11)18-9-10-20-15-17-12-6-2-4-8-14(12)19-15/h1-8H,9-10H2
InChIKeyNNBSYRBWBWXGLN-UHFFFAOYSA-N
XLogP4.14
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole (CID 2256886) is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole is Fc1ccccc1OCCSc1nc2ccccc2o1.
What is the InChIKey of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole?
The InChIKey is NNBSYRBWBWXGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c16-11-5-1-3-7-13(11)18-9-10-20-15-17-12-6-2-4-8-14(12)19-15/h1-8H,9-10H2.
What are the key properties of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole?
2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole has a molecular weight of 289.33 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 2256886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).