2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid

C13H17NO3S — CID 112684612

IUPAC2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCN(C(=O)CSCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C13H17NO3S/c1-3-14(11-6-4-5-10(2)7-11)12(15)8-18-9-13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyDOGUHBIEUOGEJW-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.17
Rot. Bonds6

About 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 112684612) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID112684612
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCN(C(=O)CSCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C13H17NO3S/c1-3-14(11-6-4-5-10(2)7-11)12(15)8-18-9-13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyDOGUHBIEUOGEJW-UHFFFAOYSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(N-acetyl-3-methylanilino)-N-ethyl-N-(3-methylphenyl)acetamide
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N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605
N-ethyl-3-(N-ethylanilino)-N-(3-methylphenyl)propanamide
CID 109036586
ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
N-ethyl-N-(3-methylphenyl)-3-phenylbutanamide
CID 21488716
N-ethyl-N-(3-methylphenyl)-2-(N-methylsulfonylanilino)acetamide
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N-ethyl-N-(3-methylphenyl)-3-phenoxypropanamide
CID 113099032
3-(3-methyl-N-propanoylanilino)propanoic acid
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N-ethyl-N-(3-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22579626

Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid (CID 112684612) is 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid is CCN(C(=O)CSCC(=O)O)c1cccc(C)c1.
What is the InChIKey of 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is DOGUHBIEUOGEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-14(11-6-4-5-10(2)7-11)12(15)8-18-9-13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 267.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 112684612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).