4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane

C15H25BO2S — CID 67952902

IUPAC4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
SMILESCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H25BO2S/c1-6-7-8-9-12-10-13(19-11-12)16-17-14(2,3)15(4,5)18-16/h10-11H,6-9H2,1-5H3
InChIKeyBWQAZCXFHOYENQ-UHFFFAOYSA-N
MW280.24 g/mol
LogP3.78
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane (PubChem CID 67952902) has the molecular formula C15H25BO2S and a molecular weight of 280.24 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
PubChem CID67952902
Molecular FormulaC15H25BO2S
Molecular Weight280.24 g/mol
Exact Mass280.17
IUPAC Name4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
SMILESCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H25BO2S/c1-6-7-8-9-12-10-13(19-11-12)16-17-14(2,3)15(4,5)18-16/h10-11H,6-9H2,1-5H3
InChIKeyBWQAZCXFHOYENQ-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 53.78
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

2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
CID 174712167
2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 71425808
magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide
CID 161457287
2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane
CID 59695620
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
2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160620316
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
CID 56973254
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323
2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123531502
4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane
CID 90361915

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane (CID 67952902) is 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane is CCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane?
The InChIKey is BWQAZCXFHOYENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BO2S/c1-6-7-8-9-12-10-13(19-11-12)16-17-14(2,3)15(4,5)18-16/h10-11H,6-9H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane has a molecular weight of 280.24 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 67952902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).