4-(4-bromothiophen-2-yl)-2-methylbutanal

C9H11BrOS — CID 64665376

IUPAC4-(4-bromothiophen-2-yl)-2-methylbutanal
SMILESCC(C=O)CCc1cc(Br)cs1
InChIInChI=1S/C9H11BrOS/c1-7(5-11)2-3-9-4-8(10)6-12-9/h4-7H,2-3H2,1H3
InChIKeyWUGTYHROMNYSTI-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.28
Rot. Bonds4

About 4-(4-bromothiophen-2-yl)-2-methylbutanal

4-(4-bromothiophen-2-yl)-2-methylbutanal (PubChem CID 64665376) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 4-(4-bromothiophen-2-yl)-2-methylbutanal.

Molecular Properties

Compound Name4-(4-bromothiophen-2-yl)-2-methylbutanal
PubChem CID64665376
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name4-(4-bromothiophen-2-yl)-2-methylbutanal
SMILESCC(C=O)CCc1cc(Br)cs1
InChIInChI=1S/C9H11BrOS/c1-7(5-11)2-3-9-4-8(10)6-12-9/h4-7H,2-3H2,1H3
InChIKeyWUGTYHROMNYSTI-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-2-yl)-2-methylbutanal?
The IUPAC name of 4-(4-bromothiophen-2-yl)-2-methylbutanal (CID 64665376) is 4-(4-bromothiophen-2-yl)-2-methylbutanal.
What is the SMILES notation for 4-(4-bromothiophen-2-yl)-2-methylbutanal?
The canonical SMILES for 4-(4-bromothiophen-2-yl)-2-methylbutanal is CC(C=O)CCc1cc(Br)cs1.
What is the InChIKey of 4-(4-bromothiophen-2-yl)-2-methylbutanal?
The InChIKey is WUGTYHROMNYSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c1-7(5-11)2-3-9-4-8(10)6-12-9/h4-7H,2-3H2,1H3.
What are the key properties of 4-(4-bromothiophen-2-yl)-2-methylbutanal?
4-(4-bromothiophen-2-yl)-2-methylbutanal has a molecular weight of 247.16 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromothiophen-2-yl)-2-methylbutanal is sourced from PubChem (CID 64665376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).