2,5-dimethoxy-4-pentylsulfanylbenzaldehyde

C14H20O3S — CID 11818038

IUPAC2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
SMILESCCCCCSc1cc(OC)c(C=O)cc1OC
InChIInChI=1S/C14H20O3S/c1-4-5-6-7-18-14-9-12(16-2)11(10-15)8-13(14)17-3/h8-10H,4-7H2,1-3H3
InChIKeyJMOYFEGZFIBWIO-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.80
Rot. Bonds8

About 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde

2,5-dimethoxy-4-pentylsulfanylbenzaldehyde (PubChem CID 11818038) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
PubChem CID11818038
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
SMILESCCCCCSc1cc(OC)c(C=O)cc1OC
InChIInChI=1S/C14H20O3S/c1-4-5-6-7-18-14-9-12(16-2)11(10-15)8-13(14)17-3/h8-10H,4-7H2,1-3H3
InChIKeyJMOYFEGZFIBWIO-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde 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-(2-methoxyethylsulfanyl)benzaldehyde
CID 44719533
2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
CID 3075990
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
2,5-dimethoxy-6-pentylpyridine-3-carbaldehyde
CID 169246548
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
4-decylsulfanyl-3-methoxyaniline
CID 79829813
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
2,5-dimethoxy-4-propoxybenzaldehyde
CID 614240
4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde
CID 88980764
(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
CID 6449154

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde?
The IUPAC name of 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde (CID 11818038) is 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde.
What is the SMILES notation for 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde?
The canonical SMILES for 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde is CCCCCSc1cc(OC)c(C=O)cc1OC.
What is the InChIKey of 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde?
The InChIKey is JMOYFEGZFIBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-4-5-6-7-18-14-9-12(16-2)11(10-15)8-13(14)17-3/h8-10H,4-7H2,1-3H3.
What are the key properties of 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde?
2,5-dimethoxy-4-pentylsulfanylbenzaldehyde has a molecular weight of 268.38 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-4-pentylsulfanylbenzaldehyde is sourced from PubChem (CID 11818038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).