(R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide

C18H30BNO3S — CID 71659595

IUPAC(R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C18H30BNO3S/c1-15(2,3)24(21)20-18(8,14-12-10-9-11-13-14)19-22-16(4,5)17(6,7)23-19/h9-13,20H,1-8H3/t18-,24+/m0/s1
InChIKeyXBIWFFARCZPTFX-MHECFPHRSA-N
MW351.32 g/mol
LogP3.59
Rot. Bonds4

About (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide

(R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide (PubChem CID 71659595) has the molecular formula C18H30BNO3S and a molecular weight of 351.32 g/mol. Its IUPAC name is (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide
PubChem CID71659595
Molecular FormulaC18H30BNO3S
Molecular Weight351.32 g/mol
Exact Mass351.20
IUPAC Name(R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C18H30BNO3S/c1-15(2,3)24(21)20-18(8,14-12-10-9-11-13-14)19-22-16(4,5)17(6,7)23-19/h9-13,20H,1-8H3/t18-,24+/m0/s1
InChIKeyXBIWFFARCZPTFX-MHECFPHRSA-N
XLogP3.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide
CID 71812840
2-methyl-N-[(2R)-3-methyl-2-phenylbutan-2-yl]propane-2-sulfinamide
CID 15370362
(S)-N-[(1R)-1-diethylphosphoryl-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 135006095
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
CID 122374176
(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-phenyl-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 72714285
2-(tert-butylsulfinylamino)-2-phenylbutanoic acid
CID 118565605
(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide
CID 134996941
N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 102178621
2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide
CID 102405355
2-(2,3-diphenylpentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132567785
N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-2-phenylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 102290514

Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide (CID 71659595) is (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide?
The InChIKey is XBIWFFARCZPTFX-MHECFPHRSA-N. The full InChI is InChI=1S/C18H30BNO3S/c1-15(2,3)24(21)20-18(8,14-12-10-9-11-13-14)19-22-16(4,5)17(6,7)23-19/h9-13,20H,1-8H3/t18-,24+/m0/s1.
What are the key properties of (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide?
(R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide has a molecular weight of 351.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide is sourced from PubChem (CID 71659595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).