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

C18H18O4S — CID 139661607

IUPACethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Sc2ccccc2C=O)cc1
InChIInChI=1S/C18H18O4S/c1-3-21-18(20)13(2)22-15-8-10-16(11-9-15)23-17-7-5-4-6-14(17)12-19/h4-13H,3H2,1-2H3
InChIKeyYDBHZMYOXJHQSQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.98
Rot. Bonds7

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

ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate (PubChem CID 139661607) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate
PubChem CID139661607
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Nameethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Sc2ccccc2C=O)cc1
InChIInChI=1S/C18H18O4S/c1-3-21-18(20)13(2)22-15-8-10-16(11-9-15)23-17-7-5-4-6-14(17)12-19/h4-13H,3H2,1-2H3
InChIKeyYDBHZMYOXJHQSQ-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.98
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]butanoate
CID 139661561
ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate
CID 139661445
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate
CID 976960
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
CID 59993707
CID 59993707
ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate
CID 95239892
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate (CID 139661607) is ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(Sc2ccccc2C=O)cc1.
What is the InChIKey of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate?
The InChIKey is YDBHZMYOXJHQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-3-21-18(20)13(2)22-15-8-10-16(11-9-15)23-17-7-5-4-6-14(17)12-19/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate?
ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate has a molecular weight of 330.41 g/mol, XLogP of 3.98, 7 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]propanoate is sourced from PubChem (CID 139661607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).