3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol

C26H34FNO4S — CID 139528900

About 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol (PubChem CID 139528900) has the molecular formula C26H34FNO4S and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol
• PubChem CID: 139528900
• Molecular Formula: C26H34FNO4S
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.22
• IUPAC Name: 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol
• SMILES: C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C2(CCCO)CCOCC2)cc1F
• InChI: InChI=1S/C26H34FNO4S/c1-19-24(33(30,31)25(18-28-19)20-6-3-2-4-7-20)16-21-8-9-22(17-23(21)27)26(10-5-13-29)11-14-32-15-12-26/h2-4,6-9,17,19,24-25,28-29H,5,10-16,18H2,1H3/t19-,24?,25-/m0/s1
• InChIKey: QOHUUVPJEBWFFR-GVFCDGLHSA-N
• XLogP: 3.71
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol?

The IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol (CID 139528900) is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol.

What is the SMILES notation for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol?

The canonical SMILES for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C2(CCCO)CCOCC2)cc1F.

What is the InChIKey of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol?

The InChIKey is QOHUUVPJEBWFFR-GVFCDGLHSA-N. The full InChI is InChI=1S/C26H34FNO4S/c1-19-24(33(30,31)25(18-28-19)20-6-3-2-4-7-20)16-21-8-9-22(17-23(21)27)26(10-5-13-29)11-14-32-15-12-26/h2-4,6-9,17,19,24-25,28-29H,5,10-16,18H2,1H3/t19-,24?,25-/m0/s1.

What are the key properties of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol?

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol has a molecular weight of 475.63 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol is sourced from PubChem (CID 139528900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).