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

C16H28BNO3S2 — CID 163225987

IUPAC2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C16H28BNO3S2/c1-11(18-23(19)14(2,3)4)13-9-12(10-22-13)17-20-15(5,6)16(7,8)21-17/h9-11,18H,1-8H3/t11-,23?/m1/s1
InChIKeyOVLBPBBHTCLZJS-YBSXLYEGSA-N
MW357.35 g/mol
LogP3.16
Rot. Bonds4

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

2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide (PubChem CID 163225987) has the molecular formula C16H28BNO3S2 and a molecular weight of 357.35 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide
PubChem CID163225987
Molecular FormulaC16H28BNO3S2
Molecular Weight357.35 g/mol
Exact Mass357.16
IUPAC Name2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C16H28BNO3S2/c1-11(18-23(19)14(2,3)4)13-9-12(10-22-13)17-20-15(5,6)16(7,8)21-17/h9-11,18H,1-8H3/t11-,23?/m1/s1
InChIKeyOVLBPBBHTCLZJS-YBSXLYEGSA-N
XLogP3.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide (CID 163225987) is 2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide is C[C@@H](NS(=O)C(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cs1.
What is the InChIKey of 2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide?
The InChIKey is OVLBPBBHTCLZJS-YBSXLYEGSA-N. The full InChI is InChI=1S/C16H28BNO3S2/c1-11(18-23(19)14(2,3)4)13-9-12(10-22-13)17-20-15(5,6)16(7,8)21-17/h9-11,18H,1-8H3/t11-,23?/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide?
2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide has a molecular weight of 357.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide is sourced from PubChem (CID 163225987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).