2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol

C17H24FNO4S — CID 118232537

IUPAC2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(CCO)COC2)cc1F
InChIInChI=1S/C17H24FNO4S/c1-13-3-2-8-24(21,22)19(13)10-14-4-5-15(9-16(14)18)17(6-7-20)11-23-12-17/h4-5,9,13,20H,2-3,6-8,10-12H2,1H3/t13-/m0/s1
InChIKeyIKQUBNCFQVSEFO-ZDUSSCGKSA-N
MW357.45 g/mol
LogP1.79
Rot. Bonds5

About 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol

2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol (PubChem CID 118232537) has the molecular formula C17H24FNO4S and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol.

Molecular Properties

Compound Name2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol
PubChem CID118232537
Molecular FormulaC17H24FNO4S
Molecular Weight357.45 g/mol
Exact Mass357.14
IUPAC Name2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(CCO)COC2)cc1F
InChIInChI=1S/C17H24FNO4S/c1-13-3-2-8-24(21,22)19(13)10-14-4-5-15(9-16(14)18)17(6-7-20)11-23-12-17/h4-5,9,13,20H,2-3,6-8,10-12H2,1H3/t13-/m0/s1
InChIKeyIKQUBNCFQVSEFO-ZDUSSCGKSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol with MolForge

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
US9751873, Example 121
CID 118222992
US9751873, Example 116
CID 118223056
US9751873, Example 135
CID 118223122
US9751873, Example 128
CID 118223127
2-[2,5-Difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118227376
(2R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118230675
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile
CID 118232577
(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol
CID 118232597

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol?
The IUPAC name of 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol (CID 118232537) is 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol.
What is the SMILES notation for 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol?
The canonical SMILES for 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol is C[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(CCO)COC2)cc1F.
What is the InChIKey of 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol?
The InChIKey is IKQUBNCFQVSEFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24FNO4S/c1-13-3-2-8-24(21,22)19(13)10-14-4-5-15(9-16(14)18)17(6-7-20)11-23-12-17/h4-5,9,13,20H,2-3,6-8,10-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol?
2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol has a molecular weight of 357.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol is sourced from PubChem (CID 118232537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).