2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane

C21H37BO2S — CID 71425808

IUPAC2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCCCCCCCCCCCc1csc(B2OCC(C)(C)CO2)c1
InChIInChI=1S/C21H37BO2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-20(25-16-19)22-23-17-21(2,3)18-24-22/h15-16H,4-14,17-18H2,1-3H3
InChIKeyUWKJYNVERFNYED-UHFFFAOYSA-N
MW364.40 g/mol
LogP5.98
Rot. Bonds12

About 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 71425808) has the molecular formula C21H37BO2S and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID71425808
Molecular FormulaC21H37BO2S
Molecular Weight364.40 g/mol
Exact Mass364.26
IUPAC Name2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCCCCCCCCCCCc1csc(B2OCC(C)(C)CO2)c1
InChIInChI=1S/C21H37BO2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-20(25-16-19)22-23-17-21(2,3)18-24-22/h15-16H,4-14,17-18H2,1-3H3
InChIKeyUWKJYNVERFNYED-UHFFFAOYSA-N
XLogP5.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.98
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-hexylthiophen-2-yl)-1,3,2-dioxaborinane
CID 59695620
4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
CID 67952902
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide
CID 161457287
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
4-dodecylthiophene-2-carboxylic acid
CID 70496185
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
sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide
CID 23697394
disodium;(4-octylthiophen-2-yl)-dioxidoborane
CID 177471091
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
4-ethyl-2-pentylthiophene
CID 10976132

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 71425808) is 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane is CCCCCCCCCCCCc1csc(B2OCC(C)(C)CO2)c1.
What is the InChIKey of 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is UWKJYNVERFNYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37BO2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-20(25-16-19)22-23-17-21(2,3)18-24-22/h15-16H,4-14,17-18H2,1-3H3.
What are the key properties of 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 364.40 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 71425808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).