2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde

C12H16O4S — CID 44719533

IUPAC2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde
SMILESCOCCSc1cc(OC)c(C=O)cc1OC
InChIInChI=1S/C12H16O4S/c1-14-4-5-17-12-7-10(15-2)9(8-13)6-11(12)16-3/h6-8H,4-5H2,1-3H3
InChIKeyGNMPARDDAUAUPZ-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.25
Rot. Bonds7

About 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde

2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde (PubChem CID 44719533) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde
PubChem CID44719533
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde
SMILESCOCCSc1cc(OC)c(C=O)cc1OC
InChIInChI=1S/C12H16O4S/c1-14-4-5-17-12-7-10(15-2)9(8-13)6-11(12)16-3/h6-8H,4-5H2,1-3H3
InChIKeyGNMPARDDAUAUPZ-UHFFFAOYSA-N
XLogP2.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde 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

4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde
CID 12063238
2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
CID 11818038
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
4-(fluoromethyl)-2,5-dimethoxybenzaldehyde
CID 84668094
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
3-fluoro-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 63803553
2,5-dimethoxy-4-propoxybenzaldehyde
CID 614240
4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde
CID 63803385
4-[2-(dimethylamino)ethyl]-2,5-dimethoxybenzaldehyde
CID 141409566
1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene
CID 71377951
5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 114863739

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde?
The IUPAC name of 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde (CID 44719533) is 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde.
What is the SMILES notation for 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde?
The canonical SMILES for 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde is COCCSc1cc(OC)c(C=O)cc1OC.
What is the InChIKey of 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde?
The InChIKey is GNMPARDDAUAUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-14-4-5-17-12-7-10(15-2)9(8-13)6-11(12)16-3/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde?
2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde has a molecular weight of 256.32 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde is sourced from PubChem (CID 44719533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).