2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid

C16H16O5S — CID 59937082

IUPAC2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid
SMILESCc1cc(OCCSCC(=O)O)c2c(C=O)cccc2c1O
InChIInChI=1S/C16H16O5S/c1-10-7-13(21-5-6-22-9-14(18)19)15-11(8-17)3-2-4-12(15)16(10)20/h2-4,7-8,20H,5-6,9H2,1H3,(H,18,19)
InChIKeyKEVRUBWATIRYAU-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.86
Rot. Bonds7

About 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid

2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid (PubChem CID 59937082) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid
PubChem CID59937082
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid
SMILESCc1cc(OCCSCC(=O)O)c2c(C=O)cccc2c1O
InChIInChI=1S/C16H16O5S/c1-10-7-13(21-5-6-22-9-14(18)19)15-11(8-17)3-2-4-12(15)16(10)20/h2-4,7-8,20H,5-6,9H2,1H3,(H,18,19)
InChIKeyKEVRUBWATIRYAU-UHFFFAOYSA-N
XLogP2.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
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

5-ethyl-4-hydroxy-3-(2-methoxyethoxy)naphthalene-1-carbaldehyde
CID 10016170
2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
CID 119242493
4-methoxy-8-(2-methoxyethoxy)naphthalene-1-carbaldehyde
CID 166107369
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid
CID 119242654
2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde
CID 20989910
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde
CID 20993241
ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate
CID 2184151
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616054
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid (CID 59937082) is 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid is Cc1cc(OCCSCC(=O)O)c2c(C=O)cccc2c1O.
What is the InChIKey of 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid?
The InChIKey is KEVRUBWATIRYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-10-7-13(21-5-6-22-9-14(18)19)15-11(8-17)3-2-4-12(15)16(10)20/h2-4,7-8,20H,5-6,9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid?
2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid has a molecular weight of 320.37 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-formyl-4-hydroxy-3-methylnaphthalen-1-yl)oxyethylsulfanyl]acetic acid is sourced from PubChem (CID 59937082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).