2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde

C13H11BOS — CID 163468462

IUPAC2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde
SMILESC=BC(C=O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C13H11BOS/c1-14-11(9-15)13-8-7-12(16-13)10-5-3-2-4-6-10/h2-9,11H,1H2
InChIKeyBUPRSAXQFLBQFH-UHFFFAOYSA-N
MW226.11 g/mol
LogP2.79
Rot. Bonds4

About 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde

2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde (PubChem CID 163468462) has the molecular formula C13H11BOS and a molecular weight of 226.11 g/mol. Its IUPAC name is 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde
PubChem CID163468462
Molecular FormulaC13H11BOS
Molecular Weight226.11 g/mol
Exact Mass226.06
IUPAC Name2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde
SMILESC=BC(C=O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C13H11BOS/c1-14-11(9-15)13-8-7-12(16-13)10-5-3-2-4-6-10/h2-9,11H,1H2
InChIKeyBUPRSAXQFLBQFH-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde?
The IUPAC name of 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde (CID 163468462) is 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde.
What is the SMILES notation for 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde?
The canonical SMILES for 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde is C=BC(C=O)c1ccc(-c2ccccc2)s1.
What is the InChIKey of 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde?
The InChIKey is BUPRSAXQFLBQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BOS/c1-14-11(9-15)13-8-7-12(16-13)10-5-3-2-4-6-10/h2-9,11H,1H2.
What are the key properties of 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde?
2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde has a molecular weight of 226.11 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylideneboranyl-2-(5-phenylthiophen-2-yl)acetaldehyde is sourced from PubChem (CID 163468462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).