2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane

C17H29BO2S — CID 174712167

IUPAC2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
SMILESCCCCCCc1csc(B2OCC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H29BO2S/c1-6-7-8-9-10-14-11-15(21-12-14)18-19-13-16(2,3)17(4,5)20-18/h11-12H,6-10,13H2,1-5H3
InChIKeyBGLNZKHQTUQTSK-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.42
Rot. Bonds6

About 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane

2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane (PubChem CID 174712167) has the molecular formula C17H29BO2S and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
PubChem CID174712167
Molecular FormulaC17H29BO2S
Molecular Weight308.30 g/mol
Exact Mass308.20
IUPAC Name2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
SMILESCCCCCCc1csc(B2OCC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H29BO2S/c1-6-7-8-9-10-14-11-15(21-12-14)18-19-13-16(2,3)17(4,5)20-18/h11-12H,6-10,13H2,1-5H3
InChIKeyBGLNZKHQTUQTSK-UHFFFAOYSA-N
XLogP4.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.42
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

4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
CID 67952902
2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 71425808
2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane
CID 59695620
magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide
CID 161457287
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
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
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-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
4-dodecylthiophene-2-carboxylic acid
CID 70496185
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane (CID 174712167) is 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane is CCCCCCc1csc(B2OCC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane?
The InChIKey is BGLNZKHQTUQTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BO2S/c1-6-7-8-9-10-14-11-15(21-12-14)18-19-13-16(2,3)17(4,5)20-18/h11-12H,6-10,13H2,1-5H3.
What are the key properties of 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane?
2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane has a molecular weight of 308.30 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 174712167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).