ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate

C12H14O5S2 — CID 117487143

IUPACethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(SC)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H14O5S2/c1-4-17-12(14)11(13)8-5-6-9(18-2)10(7-8)19(3,15)16/h5-7H,4H2,1-3H3
InChIKeyNUGSNPJNMKTLGA-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.56
Rot. Bonds5

About ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate

ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate (PubChem CID 117487143) has the molecular formula C12H14O5S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate
PubChem CID117487143
Molecular FormulaC12H14O5S2
Molecular Weight302.37 g/mol
Exact Mass302.03
IUPAC Nameethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(SC)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H14O5S2/c1-4-17-12(14)11(13)8-5-6-9(18-2)10(7-8)19(3,15)16/h5-7H,4H2,1-3H3
InChIKeyNUGSNPJNMKTLGA-UHFFFAOYSA-N
XLogP1.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate
CID 117468789
ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
CID 91658512
ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate
CID 117471823
ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate
CID 59570898
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride
CID 88849014
methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate
CID 89176261
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
CID 67191294
ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate
CID 55017437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate (CID 117487143) is ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(SC)c(S(C)(=O)=O)c1.
What is the InChIKey of ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate?
The InChIKey is NUGSNPJNMKTLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S2/c1-4-17-12(14)11(13)8-5-6-9(18-2)10(7-8)19(3,15)16/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate?
ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate has a molecular weight of 302.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate is sourced from PubChem (CID 117487143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).