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

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

[8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane (PubChem CID 140785593) has the molecular formula C29H39F2NO5SSi and a molecular weight of 579.78 g/mol. Its IUPAC name is [8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name	[8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane
PubChem CID	140785593
Molecular Formula	C29H39F2NO5SSi
Molecular Weight	579.78 g/mol
Exact Mass	579.23
IUPAC Name	[8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane
SMILES	C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(O[Si](C)(C)C)CCC3(CC2)OCCO3)cc1F
InChI	InChI=1S/C29H39F2NO5SSi/c1-21-10-11-27(22-8-6-5-7-9-22)38(33,34)32(21)20-23-18-26(31)24(19-25(23)30)28(37-39(2,3)4)12-14-29(15-13-28)35-16-17-36-29/h5-9,18-19,21,27H,10-17,20H2,1-4H3/t21-,27?/m0/s1
InChIKey	BJIZYSBSVRTIGA-LWAJAQLZSA-N
XLogP	6.38
TPSA	65.07 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane?

The IUPAC name of [8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane (CID 140785593) is [8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane.

What is the SMILES notation for [8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane?

The canonical SMILES for [8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(O[Si](C)(C)C)CCC3(CC2)OCCO3)cc1F.

What is the InChIKey of [8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane?

The InChIKey is BJIZYSBSVRTIGA-LWAJAQLZSA-N. The full InChI is InChI=1S/C29H39F2NO5SSi/c1-21-10-11-27(22-8-6-5-7-9-22)38(33,34)32(21)20-23-18-26(31)24(19-25(23)30)28(37-39(2,3)4)12-14-29(15-13-28)35-16-17-36-29/h5-9,18-19,21,27H,10-17,20H2,1-4H3/t21-,27?/m0/s1.

What are the key properties of [8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane?

[8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane has a molecular weight of 579.78 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane is sourced from PubChem (CID 140785593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).