3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol

C15H19F2NO4S — CID 118232603

IUPAC3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(O)COC2)cc1F
InChIInChI=1S/C15H19F2NO4S/c1-10-3-2-4-23(20,21)18(10)7-11-5-14(17)12(6-13(11)16)15(19)8-22-9-15/h5-6,10,19H,2-4,7-9H2,1H3/t10-/m0/s1
InChIKeyRWCILZLTEFJULD-JTQLQIEISA-N
MW347.38 g/mol
LogP1.50
Rot. Bonds3

About 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol

3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol (PubChem CID 118232603) has the molecular formula C15H19F2NO4S and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol
PubChem CID118232603
Molecular FormulaC15H19F2NO4S
Molecular Weight347.38 g/mol
Exact Mass347.10
IUPAC Name3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(O)COC2)cc1F
InChIInChI=1S/C15H19F2NO4S/c1-10-3-2-4-23(20,21)18(10)7-11-5-14(17)12(6-13(11)16)15(19)8-22-9-15/h5-6,10,19H,2-4,7-9H2,1H3/t10-/m0/s1
InChIKeyRWCILZLTEFJULD-JTQLQIEISA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol?
The IUPAC name of 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol (CID 118232603) is 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol.
What is the SMILES notation for 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol?
The canonical SMILES for 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol is C[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(O)COC2)cc1F.
What is the InChIKey of 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol?
The InChIKey is RWCILZLTEFJULD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19F2NO4S/c1-10-3-2-4-23(20,21)18(10)7-11-5-14(17)12(6-13(11)16)15(19)8-22-9-15/h5-6,10,19H,2-4,7-9H2,1H3/t10-/m0/s1.
What are the key properties of 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol?
3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol has a molecular weight of 347.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol is sourced from PubChem (CID 118232603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).