ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate

C14H20O4S — CID 18692617

IUPACethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate
SMILESCCOC(=O)C(Cc1ccc(OCOC)cc1)SC
InChIInChI=1S/C14H20O4S/c1-4-17-14(15)13(19-3)9-11-5-7-12(8-6-11)18-10-16-2/h5-8,13H,4,9-10H2,1-3H3
InChIKeyBQBDHLGTRRMDAP-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.51
Rot. Bonds8

About ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate

ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate (PubChem CID 18692617) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate
PubChem CID18692617
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Nameethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate
SMILESCCOC(=O)C(Cc1ccc(OCOC)cc1)SC
InChIInChI=1S/C14H20O4S/c1-4-17-14(15)13(19-3)9-11-5-7-12(8-6-11)18-10-16-2/h5-8,13H,4,9-10H2,1-3H3
InChIKeyBQBDHLGTRRMDAP-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate
CID 54196261
ethyl N-[4-(methoxymethoxy)phenyl]carbamate
CID 19896200
1-ethyl-4-(methoxymethoxy)benzene
CID 54365082
ethyl 2-[4-[2-amino-2-[3-(methoxymethoxy)phenyl]ethyl]phenyl]acetate
CID 139758116
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
[4-(methoxymethoxy)phenyl]methanol
CID 11607984
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
2-amino-2-[[4-(methoxymethoxy)phenyl]methyl]butanoic acid
CID 146628259
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
1-(methoxymethoxy)-4-(methoxymethyl)benzene
CID 59017141

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate?
The IUPAC name of ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate (CID 18692617) is ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate?
The canonical SMILES for ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate is CCOC(=O)C(Cc1ccc(OCOC)cc1)SC.
What is the InChIKey of ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate?
The InChIKey is BQBDHLGTRRMDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-17-14(15)13(19-3)9-11-5-7-12(8-6-11)18-10-16-2/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate?
ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate has a molecular weight of 284.38 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate is sourced from PubChem (CID 18692617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).