2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde

C12H15BrO2S — CID 57013164

IUPAC2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde
SMILESCSc1ccc(OCCCCBr)c(C=O)c1
InChIInChI=1S/C12H15BrO2S/c1-16-11-4-5-12(10(8-11)9-14)15-7-3-2-6-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyQNKBOKPILGIMDO-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.77
Rot. Bonds7

About 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde

2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde (PubChem CID 57013164) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde
PubChem CID57013164
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde
SMILESCSc1ccc(OCCCCBr)c(C=O)c1
InChIInChI=1S/C12H15BrO2S/c1-16-11-4-5-12(10(8-11)9-14)15-7-3-2-6-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyQNKBOKPILGIMDO-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde?
The IUPAC name of 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde (CID 57013164) is 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde is CSc1ccc(OCCCCBr)c(C=O)c1.
What is the InChIKey of 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde?
The InChIKey is QNKBOKPILGIMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-16-11-4-5-12(10(8-11)9-14)15-7-3-2-6-13/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde?
2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde has a molecular weight of 303.22 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-5-methylsulfanylbenzaldehyde is sourced from PubChem (CID 57013164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).