[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

C19H21NO3S — CID 7229636

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C19H21NO3S/c1-13-7-4-5-10-16(13)24-12-18(22)23-11-17(21)20-19-14(2)8-6-9-15(19)3/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyOOIVKCCBXQGWHZ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.89
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7229636) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7229636
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C19H21NO3S/c1-13-7-4-5-10-16(13)24-12-18(22)23-11-17(21)20-19-14(2)8-6-9-15(19)3/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyOOIVKCCBXQGWHZ-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229480
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555273
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555281
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555285
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555394
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704893
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625274

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 7229636) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is OOIVKCCBXQGWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-7-4-5-10-16(13)24-12-18(22)23-11-17(21)20-19-14(2)8-6-9-15(19)3/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 343.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7229636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).