[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate

C15H21BO4S — CID 164672537

IUPAC[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/B1OC(C)(C)C(C)(C)O1)c1cccs1
InChIInChI=1S/C15H21BO4S/c1-11(17)18-12(13-7-6-10-21-13)8-9-16-19-14(2,3)15(4,5)20-16/h6-10,12H,1-5H3/b9-8+
InChIKeyIXYCWJBGSCHFQS-CMDGGOBGSA-N
MW308.21 g/mol
LogP3.54
Rot. Bonds4

About [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate

[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate (PubChem CID 164672537) has the molecular formula C15H21BO4S and a molecular weight of 308.21 g/mol. Its IUPAC name is [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate
PubChem CID164672537
Molecular FormulaC15H21BO4S
Molecular Weight308.21 g/mol
Exact Mass308.13
IUPAC Name[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/B1OC(C)(C)C(C)(C)O1)c1cccs1
InChIInChI=1S/C15H21BO4S/c1-11(17)18-12(13-7-6-10-21-13)8-9-16-19-14(2,3)15(4,5)20-16/h6-10,12H,1-5H3/b9-8+
InChIKeyIXYCWJBGSCHFQS-CMDGGOBGSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate
CID 10710099
[2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate
CID 159853366
[2-(4-methylphenyl)imino-1-thiophen-2-ylethyl] acetate
CID 159907266
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropanoate
CID 170817121
1-thiophen-2-ylprop-2-enyl hydrogen carbonate
CID 101142664
N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline
CID 135053485
(2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol
CID 171156333
4-thiophen-2-ylheptane-2,6-dione
CID 135077736
1-hydroxy-1-thiophen-2-ylpropan-2-one
CID 15048018
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one
CID 132558418
3-methyl-1-thiophen-2-ylbut-2-en-1-ol
CID 79190233
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate?
The IUPAC name of [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate (CID 164672537) is [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate is CC(=O)OC(/C=C/B1OC(C)(C)C(C)(C)O1)c1cccs1.
What is the InChIKey of [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate?
The InChIKey is IXYCWJBGSCHFQS-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H21BO4S/c1-11(17)18-12(13-7-6-10-21-13)8-9-16-19-14(2,3)15(4,5)20-16/h6-10,12H,1-5H3/b9-8+.
What are the key properties of [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate?
[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate has a molecular weight of 308.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate is sourced from PubChem (CID 164672537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).