3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione

C14H10FNOS — CID 118430479

IUPAC3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione
SMILESFc1ccccc1Cn1c(=S)oc2ccccc21
InChIInChI=1S/C14H10FNOS/c15-11-6-2-1-5-10(11)9-16-12-7-3-4-8-13(12)17-14(16)18/h1-8H,9H2
InChIKeyZRZWYDWJXOOEAW-UHFFFAOYSA-N
MW259.31 g/mol
LogP4.15
Rot. Bonds2

About 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione

3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione (PubChem CID 118430479) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione
PubChem CID118430479
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione
SMILESFc1ccccc1Cn1c(=S)oc2ccccc21
InChIInChI=1S/C14H10FNOS/c15-11-6-2-1-5-10(11)9-16-12-7-3-4-8-13(12)17-14(16)18/h1-8H,9H2
InChIKeyZRZWYDWJXOOEAW-UHFFFAOYSA-N
XLogP4.15
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione (CID 118430479) is 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione is Fc1ccccc1Cn1c(=S)oc2ccccc21.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione?
The InChIKey is ZRZWYDWJXOOEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNOS/c15-11-6-2-1-5-10(11)9-16-12-7-3-4-8-13(12)17-14(16)18/h1-8H,9H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione?
3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione has a molecular weight of 259.31 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 118430479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).