3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde

C15H14O3S — CID 88610962

IUPAC3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde
SMILESCSc1cc(COc2cccc(C=O)c2)ccc1O
InChIInChI=1S/C15H14O3S/c1-19-15-8-12(5-6-14(15)17)10-18-13-4-2-3-11(7-13)9-16/h2-9,17H,10H2,1H3
InChIKeyDOXVBEXSAALWLB-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.51
Rot. Bonds5

About 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde

3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde (PubChem CID 88610962) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde
PubChem CID88610962
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde
SMILESCSc1cc(COc2cccc(C=O)c2)ccc1O
InChIInChI=1S/C15H14O3S/c1-19-15-8-12(5-6-14(15)17)10-18-13-4-2-3-11(7-13)9-16/h2-9,17H,10H2,1H3
InChIKeyDOXVBEXSAALWLB-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
4-methylbenzaldehyde;3-[(4-methylphenyl)methoxy]benzaldehyde
CID 161145970
4-[(3-formylphenoxy)methyl]-N-methyl-N-phenylbenzamide
CID 139661611
3-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]benzaldehyde
CID 11484837
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 30024854
3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde
CID 123599558
3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde
CID 21288538
3-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzaldehyde
CID 134357887
4-[(3-methylphenoxy)methyl]benzene-1,2-diol
CID 117220373

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde?
The IUPAC name of 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde (CID 88610962) is 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde?
The canonical SMILES for 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde is CSc1cc(COc2cccc(C=O)c2)ccc1O.
What is the InChIKey of 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde?
The InChIKey is DOXVBEXSAALWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-19-15-8-12(5-6-14(15)17)10-18-13-4-2-3-11(7-13)9-16/h2-9,17H,10H2,1H3.
What are the key properties of 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde?
3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde has a molecular weight of 274.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde is sourced from PubChem (CID 88610962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).