6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol

C7H6FNOS — CID 177255743

IUPAC6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol
SMILESFc1ccc2c(c1)OC(S)N2
InChIInChI=1S/C7H6FNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3,7,9,11H
InChIKeyBAHBHEVEUIWBGX-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.84
Rot. Bonds

About 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol

6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol (PubChem CID 177255743) has the molecular formula C7H6FNOS and a molecular weight of 171.20 g/mol. Its IUPAC name is 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol.

Molecular Properties

Compound Name6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol
PubChem CID177255743
Molecular FormulaC7H6FNOS
Molecular Weight171.20 g/mol
Exact Mass171.02
IUPAC Name6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol
SMILESFc1ccc2c(c1)OC(S)N2
InChIInChI=1S/C7H6FNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3,7,9,11H
InChIKeyBAHBHEVEUIWBGX-UHFFFAOYSA-N
XLogP1.84
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol?
The IUPAC name of 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol (CID 177255743) is 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol.
What is the SMILES notation for 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol?
The canonical SMILES for 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol is Fc1ccc2c(c1)OC(S)N2.
What is the InChIKey of 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol?
The InChIKey is BAHBHEVEUIWBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3,7,9,11H.
What are the key properties of 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol?
6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol has a molecular weight of 171.20 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3-dihydro-1,3-benzoxazole-2-thiol is sourced from PubChem (CID 177255743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).