ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate

C19H20O4S — CID 139661561

IUPACethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(Sc2ccccc2C=O)cc1
InChIInChI=1S/C19H20O4S/c1-3-17(19(21)22-4-2)23-15-9-11-16(12-10-15)24-18-8-6-5-7-14(18)13-20/h5-13,17H,3-4H2,1-2H3
InChIKeySKAKSSNLDOYYLI-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.37
Rot. Bonds8

About ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate

ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate (PubChem CID 139661561) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate
PubChem CID139661561
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Nameethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(Sc2ccccc2C=O)cc1
InChIInChI=1S/C19H20O4S/c1-3-17(19(21)22-4-2)23-15-9-11-16(12-10-15)24-18-8-6-5-7-14(18)13-20/h5-13,17H,3-4H2,1-2H3
InChIKeySKAKSSNLDOYYLI-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate
CID 139661607
ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate
CID 139661445
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
ethyl 2-(3-carbamoylphenoxy)butanoate
CID 64662255
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
diethyl 2-phenoxybutanedioate
CID 72766015
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
2-(2-formylphenoxy)butanamide
CID 62900622
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
ethyl 2-[4-[1-(ethylamino)ethyl]phenoxy]butanoate
CID 64668116
2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde
CID 63803584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate?
The IUPAC name of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate (CID 139661561) is ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate.
What is the SMILES notation for ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate?
The canonical SMILES for ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate is CCOC(=O)C(CC)Oc1ccc(Sc2ccccc2C=O)cc1.
What is the InChIKey of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate?
The InChIKey is SKAKSSNLDOYYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-3-17(19(21)22-4-2)23-15-9-11-16(12-10-15)24-18-8-6-5-7-14(18)13-20/h5-13,17H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate?
ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate has a molecular weight of 344.43 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate is sourced from PubChem (CID 139661561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).