ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate

C13H18O3S — CID 78790188

IUPACethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCc1ccc(OC)cc1
InChIInChI=1S/C13H18O3S/c1-3-16-13(14)10-17-9-8-11-4-6-12(15-2)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyKLNDBHJVEUEUDT-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.53
Rot. Bonds7

About ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate

ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate (PubChem CID 78790188) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
PubChem CID78790188
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Nameethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCc1ccc(OC)cc1
InChIInChI=1S/C13H18O3S/c1-3-16-13(14)10-17-9-8-11-4-6-12(15-2)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyKLNDBHJVEUEUDT-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one
CID 127052821
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294104
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
CID 43618034
ethyl 2-(4-methoxybenzoyl)sulfanylacetate
CID 175225578
ethyl 2-[2-(4-methoxyphenyl)ethylamino]acetate
CID 28574259
ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 3-(fluoromethyl)-5-(4-methoxyphenyl)pentanoate
CID 159573119
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate?
The IUPAC name of ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate (CID 78790188) is ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate is CCOC(=O)CSCCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate?
The InChIKey is KLNDBHJVEUEUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-16-13(14)10-17-9-8-11-4-6-12(15-2)7-5-11/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate?
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate has a molecular weight of 254.35 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate is sourced from PubChem (CID 78790188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).