8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol

C26H31F2NO5S — CID 123684736

IUPAC8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(O)CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C26H31F2NO5S/c1-18-7-8-24(19-5-3-2-4-6-19)35(31,32)29(18)17-20-15-23(28)21(16-22(20)27)25(30)9-11-26(12-10-25)33-13-14-34-26/h2-6,15-16,18,24,30H,7-14,17H2,1H3
InChIKeyJLZYLIDDRKXRIW-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.52
Rot. Bonds4

About 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol

8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol (PubChem CID 123684736) has the molecular formula C26H31F2NO5S and a molecular weight of 507.60 g/mol. Its IUPAC name is 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol.

Molecular Properties

Compound Name8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol
PubChem CID123684736
Molecular FormulaC26H31F2NO5S
Molecular Weight507.60 g/mol
Exact Mass507.19
IUPAC Name8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(O)CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C26H31F2NO5S/c1-18-7-8-24(19-5-3-2-4-6-19)35(31,32)29(18)17-20-15-23(28)21(16-22(20)27)25(30)9-11-26(12-10-25)33-13-14-34-26/h2-6,15-16,18,24,30H,7-14,17H2,1H3
InChIKeyJLZYLIDDRKXRIW-UHFFFAOYSA-N
XLogP4.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The IUPAC name of 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol (CID 123684736) is 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol.
What is the SMILES notation for 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The canonical SMILES for 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(O)CCC3(CC2)OCCO3)cc1F.
What is the InChIKey of 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The InChIKey is JLZYLIDDRKXRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO5S/c1-18-7-8-24(19-5-3-2-4-6-19)35(31,32)29(18)17-20-15-23(28)21(16-22(20)27)25(30)9-11-26(12-10-25)33-13-14-34-26/h2-6,15-16,18,24,30H,7-14,17H2,1H3.
What are the key properties of 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol has a molecular weight of 507.60 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 123684736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).