4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde

C13H18O4S — CID 165123531

IUPAC4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1SCCCCO
InChIInChI=1S/C13H18O4S/c1-16-11-7-10(9-15)8-12(17-2)13(11)18-6-4-3-5-14/h7-9,14H,3-6H2,1-2H3
InChIKeyWRYNYOJUFZXULK-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.38
Rot. Bonds8

About 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde

4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde (PubChem CID 165123531) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde
PubChem CID165123531
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1SCCCCO
InChIInChI=1S/C13H18O4S/c1-16-11-7-10(9-15)8-12(17-2)13(11)18-6-4-3-5-14/h7-9,14H,3-6H2,1-2H3
InChIKeyWRYNYOJUFZXULK-UHFFFAOYSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde
CID 165123507
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile
CID 57085365
4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde
CID 175557273
3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde
CID 169454316
(5-formyl-2-methoxyphenoxy)boronic acid
CID 139979594
2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
CID 11818038
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde?
The IUPAC name of 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde (CID 165123531) is 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde?
The canonical SMILES for 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(OC)c1SCCCCO.
What is the InChIKey of 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde?
The InChIKey is WRYNYOJUFZXULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-16-11-7-10(9-15)8-12(17-2)13(11)18-6-4-3-5-14/h7-9,14H,3-6H2,1-2H3.
What are the key properties of 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde?
4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde has a molecular weight of 270.35 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde is sourced from PubChem (CID 165123531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).