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

C20H23F2NO3S — CID 118222938

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(CCO)cc1F
InChIInChI=1S/C20H23F2NO3S/c1-14-7-8-20(15-5-3-2-4-6-15)27(25,26)23(14)13-17-12-18(21)16(9-10-24)11-19(17)22/h2-6,11-12,14,20,24H,7-10,13H2,1H3/t14-,20+/m0/s1
InChIKeyUNYKCECHXTZFGT-VBKZILBWSA-N
MW395.47 g/mol
LogP3.56
Rot. Bonds5

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol (PubChem CID 118222938) 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-phenylthiazinan-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol
PubChem CID118222938
Molecular FormulaC20H23F2NO3S
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(CCO)cc1F
InChIInChI=1S/C20H23F2NO3S/c1-14-7-8-20(15-5-3-2-4-6-15)27(25,26)23(14)13-17-12-18(21)16(9-10-24)11-19(17)22/h2-6,11-12,14,20,24H,7-10,13H2,1H3/t14-,20+/m0/s1
InChIKeyUNYKCECHXTZFGT-VBKZILBWSA-N
XLogP3.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-phenylthiazinan-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol (CID 118222938) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(CCO)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol?
The InChIKey is UNYKCECHXTZFGT-VBKZILBWSA-N. The full InChI is InChI=1S/C20H23F2NO3S/c1-14-7-8-20(15-5-3-2-4-6-15)27(25,26)23(14)13-17-12-18(21)16(9-10-24)11-19(17)22/h2-6,11-12,14,20,24H,7-10,13H2,1H3/t14-,20+/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol has a molecular weight of 395.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-phenylthiazinan-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 118222938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).