2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C12H14NO3S- — CID 6952062

IUPAC2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)[O-])cc1C
InChIInChI=1S/C12H15NO3S/c1-8-3-4-10(5-9(8)2)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyPUFZPTYMIKIBMZ-UHFFFAOYSA-M
MW252.31 g/mol
LogP0.73
Rot. Bonds5

About 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 6952062) has the molecular formula C12H14NO3S- and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID6952062
Molecular FormulaC12H14NO3S-
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)[O-])cc1C
InChIInChI=1S/C12H15NO3S/c1-8-3-4-10(5-9(8)2)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyPUFZPTYMIKIBMZ-UHFFFAOYSA-M
XLogP0.73
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 79683189
ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate
CID 28697785
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 6969899
propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732140
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 114231285
N-(3,4-dimethylphenyl)-2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetamide
CID 1412311
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
N-(3,4-dimethylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244448
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466525
2-(butylamino)-N-(3,4-dimethylphenyl)acetamide
CID 54815382

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 6952062) is 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)[O-])cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is PUFZPTYMIKIBMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO3S/c1-8-3-4-10(5-9(8)2)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 252.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 6952062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).