2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde

C13H11BrO2S — CID 112610932

IUPAC2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1OCc1cc(Br)cs1
InChIInChI=1S/C13H11BrO2S/c1-9-3-2-4-10(6-15)13(9)16-7-12-5-11(14)8-17-12/h2-6,8H,7H2,1H3
InChIKeyYROYEZQCKPILTQ-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.21
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde

2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde (PubChem CID 112610932) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
PubChem CID112610932
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1OCc1cc(Br)cs1
InChIInChI=1S/C13H11BrO2S/c1-9-3-2-4-10(6-15)13(9)16-7-12-5-11(14)8-17-12/h2-6,8H,7H2,1H3
InChIKeyYROYEZQCKPILTQ-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2,6-dimethylphenoxy)methyl]thiophene
CID 63457355
1-[2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 112615348
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzaldehyde
CID 112610948
2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde
CID 115955560
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
CID 63530518
3-methyl-2-(2-thiophen-3-ylethoxy)benzaldehyde
CID 112611083
4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene
CID 63535500
3-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 112611134
(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 115957098
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471352
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzaldehyde
CID 112620538
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-methylbenzaldehyde
CID 112611123

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde (CID 112610932) is 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde is Cc1cccc(C=O)c1OCc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde?
The InChIKey is YROYEZQCKPILTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-9-3-2-4-10(6-15)13(9)16-7-12-5-11(14)8-17-12/h2-6,8H,7H2,1H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde?
2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde has a molecular weight of 311.20 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde is sourced from PubChem (CID 112610932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).