[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol

C15H12ClFO2S — CID 59378223

IUPAC[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
SMILESOCC1CSc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H12ClFO2S/c16-13-4-2-1-3-11(13)12-5-9(17)6-14-15(12)19-10(7-18)8-20-14/h1-6,10,18H,7-8H2
InChIKeyAYFPDSGRSRYPNE-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.99
Rot. Bonds2

About [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol

[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol (PubChem CID 59378223) has the molecular formula C15H12ClFO2S and a molecular weight of 310.78 g/mol. Its IUPAC name is [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol.

Molecular Properties

Compound Name[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
PubChem CID59378223
Molecular FormulaC15H12ClFO2S
Molecular Weight310.78 g/mol
Exact Mass310.02
IUPAC Name[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
SMILESOCC1CSc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H12ClFO2S/c16-13-4-2-1-3-11(13)12-5-9(17)6-14-15(12)19-10(7-18)8-20-14/h1-6,10,18H,7-8H2
InChIKeyAYFPDSGRSRYPNE-UHFFFAOYSA-N
XLogP3.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol
CID 46884827
(2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110789
Trans-[4-(4-chloro-phenylsulfanyl)-5,8-difluoro-chroman-3-yl]-methanol
CID 58445368
[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 24897915
(8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanol
CID 54076676
2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
CID 58445293
4-((4-Chlorophenyl)thio)-5,8-difluorochroman-3-ol
CID 58445328
2-[(1S)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
CID 58445385
[(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
CID 58950056
(1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol
CID 58950184
(1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol
CID 58950493
(1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol
CID 58950503

Frequently Asked Questions

What is the IUPAC name of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol?
The IUPAC name of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol (CID 59378223) is [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol.
What is the SMILES notation for [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol?
The canonical SMILES for [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol is OCC1CSc2cc(F)cc(-c3ccccc3Cl)c2O1.
What is the InChIKey of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol?
The InChIKey is AYFPDSGRSRYPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2S/c16-13-4-2-1-3-11(13)12-5-9(17)6-14-15(12)19-10(7-18)8-20-14/h1-6,10,18H,7-8H2.
What are the key properties of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol?
[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol has a molecular weight of 310.78 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol is sourced from PubChem (CID 59378223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).