2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol

C16H14F2O2S — CID 106601112

IUPAC2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol
SMILESOC(Cc1cccc(F)c1F)C1CSc2ccccc2O1
InChIInChI=1S/C16H14F2O2S/c17-11-5-3-4-10(16(11)18)8-12(19)14-9-21-15-7-2-1-6-13(15)20-14/h1-7,12,14,19H,8-9H2
InChIKeyQKHARRFTCPRBJI-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.42
Rot. Bonds3

About 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol

2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol (PubChem CID 106601112) has the molecular formula C16H14F2O2S and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol
PubChem CID106601112
Molecular FormulaC16H14F2O2S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol
SMILESOC(Cc1cccc(F)c1F)C1CSc2ccccc2O1
InChIInChI=1S/C16H14F2O2S/c17-11-5-3-4-10(16(11)18)8-12(19)14-9-21-15-7-2-1-6-13(15)20-14/h1-7,12,14,19H,8-9H2
InChIKeyQKHARRFTCPRBJI-UHFFFAOYSA-N
XLogP3.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-thiophen-3-ylethanol
CID 106600901
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
CID 106601046
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105089674
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 106601006
2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol
CID 106881223
2-(2,3-difluorophenyl)-1-(oxan-4-yl)ethanol
CID 65149953
1,3-bis(2,3-difluorophenyl)propan-2-ol
CID 115788900
1-(2,3-difluorophenyl)-3-(2-fluorophenyl)propan-2-ol
CID 55095617
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine
CID 106601203
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 106600974
1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
CID 106600969

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol?
The IUPAC name of 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol (CID 106601112) is 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol.
What is the SMILES notation for 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol?
The canonical SMILES for 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol is OC(Cc1cccc(F)c1F)C1CSc2ccccc2O1.
What is the InChIKey of 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol?
The InChIKey is QKHARRFTCPRBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O2S/c17-11-5-3-4-10(16(11)18)8-12(19)14-9-21-15-7-2-1-6-13(15)20-14/h1-7,12,14,19H,8-9H2.
What are the key properties of 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol?
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol has a molecular weight of 308.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol is sourced from PubChem (CID 106601112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).