6-fluoro-2-methyl-1,3-benzoxazole-5-thiol

C8H6FNOS — CID 70639266

IUPAC6-fluoro-2-methyl-1,3-benzoxazole-5-thiol
SMILESCc1nc2cc(S)c(F)cc2o1
InChIInChI=1S/C8H6FNOS/c1-4-10-6-3-8(12)5(9)2-7(6)11-4/h2-3,12H,1H3
InChIKeyZRLFCOGOBLUJTE-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.56
Rot. Bonds

About 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol

6-fluoro-2-methyl-1,3-benzoxazole-5-thiol (PubChem CID 70639266) has the molecular formula C8H6FNOS and a molecular weight of 183.21 g/mol. Its IUPAC name is 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol.

Molecular Properties

Compound Name6-fluoro-2-methyl-1,3-benzoxazole-5-thiol
PubChem CID70639266
Molecular FormulaC8H6FNOS
Molecular Weight183.21 g/mol
Exact Mass183.02
IUPAC Name6-fluoro-2-methyl-1,3-benzoxazole-5-thiol
SMILESCc1nc2cc(S)c(F)cc2o1
InChIInChI=1S/C8H6FNOS/c1-4-10-6-3-8(12)5(9)2-7(6)11-4/h2-3,12H,1H3
InChIKeyZRLFCOGOBLUJTE-UHFFFAOYSA-N
XLogP2.56
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol
CID 116866628
2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane
CID 143414521
2,4,5-trifluorobenzenethiol
CID 22351592
6-iodo-2-methyl-1,3-benzoxazole
CID 119084609
2-methyl-1,3-benzoxazol-5-ol
CID 10888073
2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine
CID 115123777
2-[4-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]phenol
CID 132508354
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
2-methyl-6-(4-methylphenyl)-1,3-benzoxazol-5-ol
CID 12886751
2-methyl-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 20610547

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol?
The IUPAC name of 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol (CID 70639266) is 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol.
What is the SMILES notation for 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol?
The canonical SMILES for 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol is Cc1nc2cc(S)c(F)cc2o1.
What is the InChIKey of 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol?
The InChIKey is ZRLFCOGOBLUJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNOS/c1-4-10-6-3-8(12)5(9)2-7(6)11-4/h2-3,12H,1H3.
What are the key properties of 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol?
6-fluoro-2-methyl-1,3-benzoxazole-5-thiol has a molecular weight of 183.21 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-1,3-benzoxazole-5-thiol is sourced from PubChem (CID 70639266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).