imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane

C13H20BNO3S — CID 125479412

IUPACimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
SMILES[H]N=[S@](C)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C13H20BNO3S/c1-12(2)13(3,4)18-14(17-12)10-6-8-11(9-7-10)19(5,15)16/h6-9,15H,1-5H3/t19-/m1/s1
InChIKeyLOKTZFTVNYBBJI-LJQANCHMSA-N
MW281.19 g/mol
LogP2.02
Rot. Bonds2

About imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane

imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane (PubChem CID 125479412) has the molecular formula C13H20BNO3S and a molecular weight of 281.19 g/mol. Its IUPAC name is imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
PubChem CID125479412
Molecular FormulaC13H20BNO3S
Molecular Weight281.19 g/mol
Exact Mass281.13
IUPAC Nameimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
SMILES[H]N=[S@](C)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C13H20BNO3S/c1-12(2)13(3,4)18-14(17-12)10-6-8-11(9-7-10)19(5,15)16/h6-9,15H,1-5H3/t19-/m1/s1
InChIKeyLOKTZFTVNYBBJI-LJQANCHMSA-N
XLogP2.02
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

imino-methyl-oxo-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 170907119
cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 175297797
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89480053
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
CID 90391432
N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 143499221
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162524028
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958

Frequently Asked Questions

What is the IUPAC name of imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
The IUPAC name of imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane (CID 125479412) is imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane.
What is the SMILES notation for imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
The canonical SMILES for imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane is [H]N=[S@](C)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
The InChIKey is LOKTZFTVNYBBJI-LJQANCHMSA-N. The full InChI is InChI=1S/C13H20BNO3S/c1-12(2)13(3,4)18-14(17-12)10-6-8-11(9-7-10)19(5,15)16/h6-9,15H,1-5H3/t19-/m1/s1.
What are the key properties of imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane has a molecular weight of 281.19 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane is sourced from PubChem (CID 125479412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).