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

C18H30BNO3S — CID 154719645

IUPAC(R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide
SMILESCc1ccccc1[C@H](N[S@](=O)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H30BNO3S/c1-13-11-9-10-12-14(13)15(20-24(21)16(2,3)4)19-22-17(5,6)18(7,8)23-19/h9-12,15,20H,1-8H3/t15-,24+/m0/s1
InChIKeyFJCQBIWWJUVGIX-IZHWHUGBSA-N
MW351.32 g/mol
LogP3.72
Rot. Bonds4

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

(R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide (PubChem CID 154719645) has the molecular formula C18H30BNO3S and a molecular weight of 351.32 g/mol. Its IUPAC name is (R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide
PubChem CID154719645
Molecular FormulaC18H30BNO3S
Molecular Weight351.32 g/mol
Exact Mass351.20
IUPAC Name(R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide
SMILESCc1ccccc1[C@H](N[S@](=O)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H30BNO3S/c1-13-11-9-10-12-14(13)15(20-24(21)16(2,3)4)19-22-17(5,6)18(7,8)23-19/h9-12,15,20H,1-8H3/t15-,24+/m0/s1
InChIKeyFJCQBIWWJUVGIX-IZHWHUGBSA-N
XLogP3.72
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 ≤ 53.72
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)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide (CID 154719645) is (R)-2-methyl-N-[(R)-(2-methylphenyl)-(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)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide is Cc1ccccc1[C@H](N[S@](=O)C(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide?
The InChIKey is FJCQBIWWJUVGIX-IZHWHUGBSA-N. The full InChI is InChI=1S/C18H30BNO3S/c1-13-11-9-10-12-14(13)15(20-24(21)16(2,3)4)19-22-17(5,6)18(7,8)23-19/h9-12,15,20H,1-8H3/t15-,24+/m0/s1.
What are the key properties of (R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide?
(R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide has a molecular weight of 351.32 g/mol, XLogP of 3.72, 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)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide is sourced from PubChem (CID 154719645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).