6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione

C7H3ClFNOS — CID 82230391

IUPAC6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione
SMILESFc1cc2[nH]c(=S)oc2cc1Cl
InChIInChI=1S/C7H3ClFNOS/c8-3-1-6-5(2-4(3)9)10-7(12)11-6/h1-2H,(H,10,12)
InChIKeyXETUXTBBLWYIBL-UHFFFAOYSA-N
MW203.62 g/mol
LogP3.28
Rot. Bonds

About 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione

6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione (PubChem CID 82230391) has the molecular formula C7H3ClFNOS and a molecular weight of 203.62 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione
PubChem CID82230391
Molecular FormulaC7H3ClFNOS
Molecular Weight203.62 g/mol
Exact Mass202.96
IUPAC Name6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione
SMILESFc1cc2[nH]c(=S)oc2cc1Cl
InChIInChI=1S/C7H3ClFNOS/c8-3-1-6-5(2-4(3)9)10-7(12)11-6/h1-2H,(H,10,12)
InChIKeyXETUXTBBLWYIBL-UHFFFAOYSA-N
XLogP3.28
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione (CID 82230391) is 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione is Fc1cc2[nH]c(=S)oc2cc1Cl.
What is the InChIKey of 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione?
The InChIKey is XETUXTBBLWYIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNOS/c8-3-1-6-5(2-4(3)9)10-7(12)11-6/h1-2H,(H,10,12).
What are the key properties of 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione?
6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione has a molecular weight of 203.62 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 82230391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).