ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate

C22H37BO4S — CID 142239192

IUPACethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate
SMILESCC.Cc1cc(SC(C)(C)C(=O)OC(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BO4S.C2H6/c1-13(2)23-17(22)18(4,5)26-15-10-11-16(14(3)12-15)21-24-19(6,7)20(8,9)25-21;1-2/h10-13H,1-9H3;1-2H3
InChIKeyZIQNWKBUEOEZTR-UHFFFAOYSA-N
MW408.41 g/mol
LogP5.14
Rot. Bonds5

About ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate

ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate (PubChem CID 142239192) has the molecular formula C22H37BO4S and a molecular weight of 408.41 g/mol. Its IUPAC name is ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate
PubChem CID142239192
Molecular FormulaC22H37BO4S
Molecular Weight408.41 g/mol
Exact Mass408.25
IUPAC Nameethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate
SMILESCC.Cc1cc(SC(C)(C)C(=O)OC(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BO4S.C2H6/c1-13(2)23-17(22)18(4,5)26-15-10-11-16(14(3)12-15)21-24-19(6,7)20(8,9)25-21;1-2/h10-13H,1-9H3;1-2H3
InChIKeyZIQNWKBUEOEZTR-UHFFFAOYSA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate?
The IUPAC name of ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate (CID 142239192) is ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate?
The canonical SMILES for ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate is CC.Cc1cc(SC(C)(C)C(=O)OC(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate?
The InChIKey is ZIQNWKBUEOEZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO4S.C2H6/c1-13(2)23-17(22)18(4,5)26-15-10-11-16(14(3)12-15)21-24-19(6,7)20(8,9)25-21;1-2/h10-13H,1-9H3;1-2H3.
What are the key properties of ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate?
ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate has a molecular weight of 408.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-methyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 142239192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).