4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide

C17H25BFNO4S — CID 126455489

IUPAC4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2F)OC1(C)C
InChIInChI=1S/C17H25BFNO4S/c1-16(2)17(3,4)24-18(23-16)14-6-5-13(11-15(14)19)12-20-7-9-25(21,22)10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyOGTBAZGVNKAHSD-UHFFFAOYSA-N
MW369.27 g/mol
LogP1.36
Rot. Bonds3

About 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 126455489) has the molecular formula C17H25BFNO4S and a molecular weight of 369.27 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID126455489
Molecular FormulaC17H25BFNO4S
Molecular Weight369.27 g/mol
Exact Mass369.16
IUPAC Name4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2F)OC1(C)C
InChIInChI=1S/C17H25BFNO4S/c1-16(2)17(3,4)24-18(23-16)14-6-5-13(11-15(14)19)12-20-7-9-25(21,22)10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyOGTBAZGVNKAHSD-UHFFFAOYSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 123895494
1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine
CID 140959395
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90106021
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1-oxide
CID 144848834
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 168511358
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656
4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide (CID 126455489) is 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide is CC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2F)OC1(C)C.
What is the InChIKey of 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is OGTBAZGVNKAHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO4S/c1-16(2)17(3,4)24-18(23-16)14-6-5-13(11-15(14)19)12-20-7-9-25(21,22)10-8-20/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 369.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 126455489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).