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

C17H28BNO3S — CID 135063189

IUPAC(R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C17H28BNO3S/c1-15(2,3)23(20)19-14(13-11-9-8-10-12-13)18-21-16(4,5)17(6,7)22-18/h8-12,14,19H,1-7H3/t14-,23+/m0/s1
InChIKeyWJSOBYZEZRDTCV-LFVRLGFBSA-N
MW337.29 g/mol
LogP3.41
Rot. Bonds4

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

(R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide (PubChem CID 135063189) has the molecular formula C17H28BNO3S and a molecular weight of 337.29 g/mol. Its IUPAC name is (R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide
PubChem CID135063189
Molecular FormulaC17H28BNO3S
Molecular Weight337.29 g/mol
Exact Mass337.19
IUPAC Name(R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C17H28BNO3S/c1-15(2,3)23(20)19-14(13-11-9-8-10-12-13)18-21-16(4,5)17(6,7)22-18/h8-12,14,19H,1-7H3/t14-,23+/m0/s1
InChIKeyWJSOBYZEZRDTCV-LFVRLGFBSA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide (CID 135063189) is (R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of (R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide?
The InChIKey is WJSOBYZEZRDTCV-LFVRLGFBSA-N. The full InChI is InChI=1S/C17H28BNO3S/c1-15(2,3)23(20)19-14(13-11-9-8-10-12-13)18-21-16(4,5)17(6,7)22-18/h8-12,14,19H,1-7H3/t14-,23+/m0/s1.
What are the key properties of (R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide?
(R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide has a molecular weight of 337.29 g/mol, XLogP of 3.41, 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-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide is sourced from PubChem (CID 135063189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).