2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol

C20H23F2NO3S — CID 118222942

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(CCO)cc1F
InChIInChI=1S/C20H23F2NO3S/c1-13-19(11-16-10-17(21)15(7-8-24)9-18(16)22)27(25,26)20(12-23-13)14-5-3-2-4-6-14/h2-6,9-10,13,19-20,23-24H,7-8,11-12H2,1H3/t13-,19?,20-/m0/s1
InChIKeyXAOUYQQLJOBEBY-RIHNOLBDSA-N
MW395.47 g/mol
LogP2.56
Rot. Bonds5

About 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol (PubChem CID 118222942) has the molecular formula C20H23F2NO3S and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol
PubChem CID118222942
Molecular FormulaC20H23F2NO3S
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(CCO)cc1F
InChIInChI=1S/C20H23F2NO3S/c1-13-19(11-16-10-17(21)15(7-8-24)9-18(16)22)27(25,26)20(12-23-13)14-5-3-2-4-6-14/h2-6,9-10,13,19-20,23-24H,7-8,11-12H2,1H3/t13-,19?,20-/m0/s1
InChIKeyXAOUYQQLJOBEBY-RIHNOLBDSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol (CID 118222942) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(CCO)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol?
The InChIKey is XAOUYQQLJOBEBY-RIHNOLBDSA-N. The full InChI is InChI=1S/C20H23F2NO3S/c1-13-19(11-16-10-17(21)15(7-8-24)9-18(16)22)27(25,26)20(12-23-13)14-5-3-2-4-6-14/h2-6,9-10,13,19-20,23-24H,7-8,11-12H2,1H3/t13-,19?,20-/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol has a molecular weight of 395.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 118222942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).