2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol

C17H17FO2S — CID 106881223

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)C2CSc3ccccc3O2)c(F)c1
InChIInChI=1S/C17H17FO2S/c1-10-7-11(2)16(12(18)8-10)17(19)14-9-21-15-6-4-3-5-13(15)20-14/h3-8,14,17,19H,9H2,1-2H3
InChIKeyIRQWLOOLIUBCEC-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.03
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol

2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol (PubChem CID 106881223) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol
PubChem CID106881223
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)C2CSc3ccccc3O2)c(F)c1
InChIInChI=1S/C17H17FO2S/c1-10-7-11(2)16(12(18)8-10)17(19)14-9-21-15-6-4-3-5-13(15)20-14/h3-8,14,17,19H,9H2,1-2H3
InChIKeyIRQWLOOLIUBCEC-UHFFFAOYSA-N
XLogP4.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-5-methylphenyl)methanamine
CID 106601347
2,3-dihydro-1,4-benzoxathiin-2-yl(thiophen-2-yl)methanol
CID 106600947
1-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylmethanamine
CID 106601524
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol
CID 106600926
3,4-dihydro-2H-chromen-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol
CID 106881075
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine
CID 106601159
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylphenyl)methyl]hydrazine
CID 106602146
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol
CID 106601112
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-fluoro-3-methylphenyl)methanone
CID 106600673
(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
CID 106601107
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
CID 106600903
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methyl]hydrazine
CID 106602250

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol (CID 106881223) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol is Cc1cc(C)c(C(O)C2CSc3ccccc3O2)c(F)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol?
The InChIKey is IRQWLOOLIUBCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-10-7-11(2)16(12(18)8-10)17(19)14-9-21-15-6-4-3-5-13(15)20-14/h3-8,14,17,19H,9H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol?
2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol has a molecular weight of 304.39 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol is sourced from PubChem (CID 106881223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).