S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate

C17H26BNO5S — CID 171876924

IUPACS-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C17H26BNO5S/c1-11(20)25-9-8-14(21)15(22)13-7-6-12(10-19-13)18-23-16(2,3)17(4,5)24-18/h6-7,10,14-15,21-22H,8-9H2,1-5H3
InChIKeyXYDFOYUJHHQHKD-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.44
Rot. Bonds6

About S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate

S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate (PubChem CID 171876924) has the molecular formula C17H26BNO5S and a molecular weight of 367.28 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate
PubChem CID171876924
Molecular FormulaC17H26BNO5S
Molecular Weight367.28 g/mol
Exact Mass367.16
IUPAC NameS-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C17H26BNO5S/c1-11(20)25-9-8-14(21)15(22)13-7-6-12(10-19-13)18-23-16(2,3)17(4,5)24-18/h6-7,10,14-15,21-22H,8-9H2,1-5H3
InChIKeyXYDFOYUJHHQHKD-UHFFFAOYSA-N
XLogP1.44
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate (CID 171876924) is S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate?
The InChIKey is XYDFOYUJHHQHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO5S/c1-11(20)25-9-8-14(21)15(22)13-7-6-12(10-19-13)18-23-16(2,3)17(4,5)24-18/h6-7,10,14-15,21-22H,8-9H2,1-5H3.
What are the key properties of S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate?
S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate has a molecular weight of 367.28 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate is sourced from PubChem (CID 171876924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).