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

C27H33FN2O4S — CID 118225296

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

8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 118225296) has the molecular formula C27H33FN2O4S and a molecular weight of 500.64 g/mol. Its IUPAC name is 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
• PubChem CID: 118225296
• Molecular Formula: C27H33FN2O4S
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.21
• IUPAC Name: 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(C#N)CCC3(CC2)OCCO3)cc1F
• InChI: InChI=1S/C27H33FN2O4S/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/h2-6,8-9,17,20,25,31-32H,7,10-16,18H2,1H3/t20-,25+/m0/s1
• InChIKey: QRCIFLWHCKLDLW-NBGIEHNGSA-N
• XLogP: 6.30
• TPSA: 85.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?

The IUPAC name of 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 118225296) is 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

What is the SMILES notation for 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?

The canonical SMILES for 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-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-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?

The InChIKey is QRCIFLWHCKLDLW-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H33FN2O4S/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/h2-6,8-9,17,20,25,31-32H,7,10-16,18H2,1H3/t20-,25+/m0/s1.

What are the key properties of 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?

8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 500.64 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 118225296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).