ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate

C13H16O3S2 — CID 14294104

IUPACethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate
SMILESCCOC(=O)CSC(=S)Cc1ccc(OC)cc1
InChIInChI=1S/C13H16O3S2/c1-3-16-12(14)9-18-13(17)8-10-4-6-11(15-2)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyIQWQEOMPUGHCJY-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.86
Rot. Bonds6

About ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate

ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate (PubChem CID 14294104) has the molecular formula C13H16O3S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate
PubChem CID14294104
Molecular FormulaC13H16O3S2
Molecular Weight284.40 g/mol
Exact Mass284.05
IUPAC Nameethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate
SMILESCCOC(=O)CSC(=S)Cc1ccc(OC)cc1
InChIInChI=1S/C13H16O3S2/c1-3-16-12(14)9-18-13(17)8-10-4-6-11(15-2)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyIQWQEOMPUGHCJY-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate
CID 14294107
ethyl 2-[2-(3-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294109
ethyl 2-(4-methoxybenzoyl)sulfanylacetate
CID 175225578
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
CID 8604589
ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate
CID 172783189
ethyl 2-[2-(4-methoxyphenyl)ethylamino]acetate
CID 28574259
N-(2-amino-2-sulfanylideneethyl)-2-(4-methoxyphenyl)acetamide
CID 61127076
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069
ethyl 5-(6-methoxynaphthalen-2-yl)-3-oxopentanoate
CID 66687162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate (CID 14294104) is ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate is CCOC(=O)CSC(=S)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate?
The InChIKey is IQWQEOMPUGHCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S2/c1-3-16-12(14)9-18-13(17)8-10-4-6-11(15-2)7-5-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate?
ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate has a molecular weight of 284.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate is sourced from PubChem (CID 14294104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).