3-bromo-4-methoxy-5-sulfanylbenzaldehyde

C8H7BrO2S — CID 59243969

IUPAC3-bromo-4-methoxy-5-sulfanylbenzaldehyde
SMILESCOc1c(S)cc(C=O)cc1Br
InChIInChI=1S/C8H7BrO2S/c1-11-8-6(9)2-5(4-10)3-7(8)12/h2-4,12H,1H3
InChIKeyASBNWEVTUNFWBR-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.56
Rot. Bonds2

About 3-bromo-4-methoxy-5-sulfanylbenzaldehyde

3-bromo-4-methoxy-5-sulfanylbenzaldehyde (PubChem CID 59243969) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is 3-bromo-4-methoxy-5-sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-methoxy-5-sulfanylbenzaldehyde
PubChem CID59243969
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Name3-bromo-4-methoxy-5-sulfanylbenzaldehyde
SMILESCOc1c(S)cc(C=O)cc1Br
InChIInChI=1S/C8H7BrO2S/c1-11-8-6(9)2-5(4-10)3-7(8)12/h2-4,12H,1H3
InChIKeyASBNWEVTUNFWBR-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-bromo-4-methoxy-5-sulfanylbenzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde
CID 91902685
3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595163
3,5-dibromo-4-(4-methoxyphenoxy)benzaldehyde
CID 86660065
3-bromo-5-cyclopentyl-4-methoxybenzaldehyde
CID 117454995
3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene
CID 158403015
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3,5-dibromo-2,4-dimethoxybenzaldehyde
CID 42626303
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
CID 107738282

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-5-sulfanylbenzaldehyde?
The IUPAC name of 3-bromo-4-methoxy-5-sulfanylbenzaldehyde (CID 59243969) is 3-bromo-4-methoxy-5-sulfanylbenzaldehyde.
What is the SMILES notation for 3-bromo-4-methoxy-5-sulfanylbenzaldehyde?
The canonical SMILES for 3-bromo-4-methoxy-5-sulfanylbenzaldehyde is COc1c(S)cc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-5-sulfanylbenzaldehyde?
The InChIKey is ASBNWEVTUNFWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S/c1-11-8-6(9)2-5(4-10)3-7(8)12/h2-4,12H,1H3.
What are the key properties of 3-bromo-4-methoxy-5-sulfanylbenzaldehyde?
3-bromo-4-methoxy-5-sulfanylbenzaldehyde has a molecular weight of 247.11 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-5-sulfanylbenzaldehyde is sourced from PubChem (CID 59243969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).