(3,4,5-trimethylthiophen-2-yl)boronic acid

C7H11BO2S — CID 57416369

IUPAC(3,4,5-trimethylthiophen-2-yl)boronic acid
SMILESCc1sc(B(O)O)c(C)c1C
InChIInChI=1S/C7H11BO2S/c1-4-5(2)7(8(9)10)11-6(4)3/h9-10H,1-3H3
InChIKeyZQDRMSUWEZWSRS-UHFFFAOYSA-N
MW170.04 g/mol
LogP0.35
Rot. Bonds1

About (3,4,5-trimethylthiophen-2-yl)boronic acid

(3,4,5-trimethylthiophen-2-yl)boronic acid (PubChem CID 57416369) has the molecular formula C7H11BO2S and a molecular weight of 170.04 g/mol. Its IUPAC name is (3,4,5-trimethylthiophen-2-yl)boronic acid.

Molecular Properties

Compound Name(3,4,5-trimethylthiophen-2-yl)boronic acid
PubChem CID57416369
Molecular FormulaC7H11BO2S
Molecular Weight170.04 g/mol
Exact Mass170.06
IUPAC Name(3,4,5-trimethylthiophen-2-yl)boronic acid
SMILESCc1sc(B(O)O)c(C)c1C
InChIInChI=1S/C7H11BO2S/c1-4-5(2)7(8(9)10)11-6(4)3/h9-10H,1-3H3
InChIKeyZQDRMSUWEZWSRS-UHFFFAOYSA-N
XLogP0.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.04
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetramethylthiophene
CID 162080525
ethane;2,3,4,5-tetramethylthiophene
CID 90998829
[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]boronic acid
CID 11133962
bis(3,4,5-trimethylthiophen-2-yl)methanone
CID 100930216
2,3,4-trimethyl-5-[2,3,5,6-tetramethyl-4-(3,4,5-trimethylthiophen-2-yl)phenyl]thiophene
CID 90194983
3,4,5-trimethylthiophene-2-carbonyl chloride
CID 20713019
(3,4,5-trimethylthiophen-2-yl)methyl-λ2-stannane
CID 173434548
(NZ)-N-[(3,4,5-trimethylthiophen-2-yl)methylidene]hydroxylamine
CID 172938099
2,3,4-trimethyl-5-(2,4,5-trimethylthiophen-3-yl)thiophene
CID 58555338
3-bromo-2,4,5-trimethylthiophene
CID 58863409
(5-methyl-1,3-thiazol-2-yl)boronic acid
CID 71463789
tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)
CID 162065658

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethylthiophen-2-yl)boronic acid?
The IUPAC name of (3,4,5-trimethylthiophen-2-yl)boronic acid (CID 57416369) is (3,4,5-trimethylthiophen-2-yl)boronic acid.
What is the SMILES notation for (3,4,5-trimethylthiophen-2-yl)boronic acid?
The canonical SMILES for (3,4,5-trimethylthiophen-2-yl)boronic acid is Cc1sc(B(O)O)c(C)c1C.
What is the InChIKey of (3,4,5-trimethylthiophen-2-yl)boronic acid?
The InChIKey is ZQDRMSUWEZWSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BO2S/c1-4-5(2)7(8(9)10)11-6(4)3/h9-10H,1-3H3.
What are the key properties of (3,4,5-trimethylthiophen-2-yl)boronic acid?
(3,4,5-trimethylthiophen-2-yl)boronic acid has a molecular weight of 170.04 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethylthiophen-2-yl)boronic acid is sourced from PubChem (CID 57416369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).