3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide

C16H23BO5S — CID 177227874

IUPAC3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide
SMILESCC1(C)OB(c2ccc(OCC3CS(=O)(=O)C3)cc2)OC1(C)C
InChIInChI=1S/C16H23BO5S/c1-15(2)16(3,4)22-17(21-15)13-5-7-14(8-6-13)20-9-12-10-23(18,19)11-12/h5-8,12H,9-11H2,1-4H3
InChIKeyDWONRBQBKMUIRP-UHFFFAOYSA-N
MW338.23 g/mol
LogP1.41
Rot. Bonds4

About 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide

3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide (PubChem CID 177227874) has the molecular formula C16H23BO5S and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide
PubChem CID177227874
Molecular FormulaC16H23BO5S
Molecular Weight338.23 g/mol
Exact Mass338.14
IUPAC Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide
SMILESCC1(C)OB(c2ccc(OCC3CS(=O)(=O)C3)cc2)OC1(C)C
InChIInChI=1S/C16H23BO5S/c1-15(2)16(3,4)22-17(21-15)13-5-7-14(8-6-13)20-9-12-10-23(18,19)11-12/h5-8,12H,9-11H2,1-4H3
InChIKeyDWONRBQBKMUIRP-UHFFFAOYSA-N
XLogP1.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 51.41
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

4-[(1,1-dioxothietan-3-yl)methoxy]aniline
CID 84691275
4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 125496612
tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 123562666
4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 90421657
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 123992302
3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide
CID 90042187
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl benzenesulfonate
CID 86661967
sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
CID 175190620
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide?
The IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide (CID 177227874) is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide.
What is the SMILES notation for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide?
The canonical SMILES for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide is CC1(C)OB(c2ccc(OCC3CS(=O)(=O)C3)cc2)OC1(C)C.
What is the InChIKey of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide?
The InChIKey is DWONRBQBKMUIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO5S/c1-15(2)16(3,4)22-17(21-15)13-5-7-14(8-6-13)20-9-12-10-23(18,19)11-12/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide?
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide has a molecular weight of 338.23 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide is sourced from PubChem (CID 177227874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).