4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane

C17H29BO2S — CID 143982261

IUPAC4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCCCCCCc1ccsc1B1OC(C)(C)C(C)(CC)O1
InChIInChI=1S/C17H29BO2S/c1-6-8-9-10-11-14-12-13-21-15(14)18-19-16(3,4)17(5,7-2)20-18/h12-13H,6-11H2,1-5H3
InChIKeyVTVOQKBKQQMEME-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.56
Rot. Bonds7

About 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane

4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 143982261) has the molecular formula C17H29BO2S and a molecular weight of 308.30 g/mol. Its IUPAC name is 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
PubChem CID143982261
Molecular FormulaC17H29BO2S
Molecular Weight308.30 g/mol
Exact Mass308.20
IUPAC Name4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCCCCCCc1ccsc1B1OC(C)(C)C(C)(CC)O1
InChIInChI=1S/C17H29BO2S/c1-6-8-9-10-11-14-12-13-21-15(14)18-19-16(3,4)17(5,7-2)20-18/h12-13H,6-11H2,1-5H3
InChIKeyVTVOQKBKQQMEME-UHFFFAOYSA-N
XLogP4.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
CID 144686550
(3-nonylthiophen-2-yl)phosphane
CID 21095664
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181
2,3-didodecylthiophene
CID 66897470
(3-hexylthiophen-2-yl)-trimethylsilane
CID 11447834
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155733776
2-nitroso-3-pentylthiophene
CID 175606444
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
2-ethenyl-3-tetradecylthiophene
CID 150440528

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
The IUPAC name of 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane (CID 143982261) is 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane is CCCCCCc1ccsc1B1OC(C)(C)C(C)(CC)O1.
What is the InChIKey of 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
The InChIKey is VTVOQKBKQQMEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BO2S/c1-6-8-9-10-11-14-12-13-21-15(14)18-19-16(3,4)17(5,7-2)20-18/h12-13H,6-11H2,1-5H3.
What are the key properties of 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 308.30 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 143982261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).