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

C13H21BO2S — CID 59695620

IUPAC2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane
SMILESCCCCCCc1csc(B2OCCCO2)c1
InChIInChI=1S/C13H21BO2S/c1-2-3-4-5-7-12-10-13(17-11-12)14-15-8-6-9-16-14/h10-11H,2-9H2,1H3
InChIKeyHPAWQKVXLLVKRE-UHFFFAOYSA-N
MW252.19 g/mol
LogP3.00
Rot. Bonds6

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

2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane (PubChem CID 59695620) has the molecular formula C13H21BO2S and a molecular weight of 252.19 g/mol. Its IUPAC name is 2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane
PubChem CID59695620
Molecular FormulaC13H21BO2S
Molecular Weight252.19 g/mol
Exact Mass252.14
IUPAC Name2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane
SMILESCCCCCCc1csc(B2OCCCO2)c1
InChIInChI=1S/C13H21BO2S/c1-2-3-4-5-7-12-10-13(17-11-12)14-15-8-6-9-16-14/h10-11H,2-9H2,1H3
InChIKeyHPAWQKVXLLVKRE-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 53.00
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-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 71425808
4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
CID 67952902
2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
CID 174712167
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane
CID 11146328
2-(4-butylphenyl)-1,3,2-dioxaborinane
CID 146013904
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide
CID 161457287
disodium;(4-octylthiophen-2-yl)-dioxidoborane
CID 177471091
4-dodecylthiophene-2-carboxylic acid
CID 70496185
sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide
CID 23697394
4-ethyl-2-pentylthiophene
CID 10976132

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane?
The IUPAC name of 2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane (CID 59695620) is 2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane?
The canonical SMILES for 2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane is CCCCCCc1csc(B2OCCCO2)c1.
What is the InChIKey of 2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane?
The InChIKey is HPAWQKVXLLVKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO2S/c1-2-3-4-5-7-12-10-13(17-11-12)14-15-8-6-9-16-14/h10-11H,2-9H2,1H3.
What are the key properties of 2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane?
2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane has a molecular weight of 252.19 g/mol, XLogP of 3.00, 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)-1,3,2-dioxaborinane is sourced from PubChem (CID 59695620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).