[5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol

C15H13FO2S — CID 71096123

IUPAC[5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol
SMILESCc1ccccc1-c1cc(F)cc2c1OC(CO)S2
InChIInChI=1S/C15H13FO2S/c1-9-4-2-3-5-11(9)12-6-10(16)7-13-15(12)18-14(8-17)19-13/h2-7,14,17H,8H2,1H3
InChIKeyIDBHMZXSFWZEKJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.60
Rot. Bonds2

About [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol

[5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol (PubChem CID 71096123) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol.

Molecular Properties

Compound Name[5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol
PubChem CID71096123
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name[5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol
SMILESCc1ccccc1-c1cc(F)cc2c1OC(CO)S2
InChIInChI=1S/C15H13FO2S/c1-9-4-2-3-5-11(9)12-6-10(16)7-13-15(12)18-14(8-17)19-13/h2-7,14,17H,8H2,1H3
InChIKeyIDBHMZXSFWZEKJ-UHFFFAOYSA-N
XLogP3.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol?
The IUPAC name of [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol (CID 71096123) is [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol.
What is the SMILES notation for [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol?
The canonical SMILES for [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol is Cc1ccccc1-c1cc(F)cc2c1OC(CO)S2.
What is the InChIKey of [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol?
The InChIKey is IDBHMZXSFWZEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c1-9-4-2-3-5-11(9)12-6-10(16)7-13-15(12)18-14(8-17)19-13/h2-7,14,17H,8H2,1H3.
What are the key properties of [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol?
[5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol has a molecular weight of 276.33 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol is sourced from PubChem (CID 71096123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).