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

C16H24BNO3S — CID 175297797

IUPACcyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
SMILESCC1(C)OB(c2ccc(S(C)(=O)=NC3CC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO3S/c1-15(2)16(3,4)21-17(20-15)12-6-10-14(11-7-12)22(5,19)18-13-8-9-13/h6-7,10-11,13H,8-9H2,1-5H3
InChIKeyQWQGLENMOOKOBR-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.60
Rot. Bonds3

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

cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane (PubChem CID 175297797) has the molecular formula C16H24BNO3S and a molecular weight of 321.25 g/mol. Its IUPAC name is cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namecyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
PubChem CID175297797
Molecular FormulaC16H24BNO3S
Molecular Weight321.25 g/mol
Exact Mass321.16
IUPAC Namecyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
SMILESCC1(C)OB(c2ccc(S(C)(=O)=NC3CC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO3S/c1-15(2)16(3,4)21-17(20-15)12-6-10-14(11-7-12)22(5,19)18-13-8-9-13/h6-7,10-11,13H,8-9H2,1-5H3
InChIKeyQWQGLENMOOKOBR-UHFFFAOYSA-N
XLogP2.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 125479412
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131870721
3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
CID 90391432
2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147224499
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 68632376
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89480053
N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 68634509
1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 165341384
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
imino-methyl-oxo-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 170907119
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
CID 135078656

Frequently Asked Questions

What is the IUPAC name of cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
The IUPAC name of cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane (CID 175297797) is cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane.
What is the SMILES notation for cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
The canonical SMILES for cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane is CC1(C)OB(c2ccc(S(C)(=O)=NC3CC3)cc2)OC1(C)C.
What is the InChIKey of cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
The InChIKey is QWQGLENMOOKOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO3S/c1-15(2)16(3,4)21-17(20-15)12-6-10-14(11-7-12)22(5,19)18-13-8-9-13/h6-7,10-11,13H,8-9H2,1-5H3.
What are the key properties of cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane?
cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane has a molecular weight of 321.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane is sourced from PubChem (CID 175297797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).