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8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C27H31FN2O4S — CID 118225297

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C27H31FN2O4S/c1-20-7-10-25(21-5-3-2-4-6-21)35(31,32)30(20)18-22-8-9-23(17-24(22)28)26(19-29)11-13-27(14-12-26)33-15-16-34-27/h2-6,8-9,17,20,25H,7,10-16,18H2,1H3/t20-,25+/m0/s1
InChIKeyGXTVIVLLTVIFNK-NBGIEHNGSA-N
MW498.62 g/mol
LogP4.96
Rot. Bonds4

About 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 118225297) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID118225297
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC Name8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C27H31FN2O4S/c1-20-7-10-25(21-5-3-2-4-6-21)35(31,32)30(20)18-22-8-9-23(17-24(22)28)26(19-29)11-13-27(14-12-26)33-15-16-34-27/h2-6,8-9,17,20,25H,7,10-16,18H2,1H3/t20-,25+/m0/s1
InChIKeyGXTVIVLLTVIFNK-NBGIEHNGSA-N
XLogP4.96
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 118225297) is 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCC3(CC2)OCCO3)cc1F.
What is the InChIKey of 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is GXTVIVLLTVIFNK-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-20-7-10-25(21-5-3-2-4-6-21)35(31,32)30(20)18-22-8-9-23(17-24(22)28)26(19-29)11-13-27(14-12-26)33-15-16-34-27/h2-6,8-9,17,20,25H,7,10-16,18H2,1H3/t20-,25+/m0/s1.
What are the key properties of 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 498.62 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 118225297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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