methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate

C11H12Cl2N2O3S — CID 43617977

IUPACmethyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2N2O3S/c1-18-10(17)5-19-4-9(16)15-11-7(13)2-6(12)3-8(11)14/h2-3H,4-5,14H2,1H3,(H,15,16)
InChIKeyWBFWRCPXNIKSIO-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.42
Rot. Bonds5

About methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate

methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 43617977) has the molecular formula C11H12Cl2N2O3S and a molecular weight of 323.20 g/mol. Its IUPAC name is methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID43617977
Molecular FormulaC11H12Cl2N2O3S
Molecular Weight323.20 g/mol
Exact Mass321.99
IUPAC Namemethyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2N2O3S/c1-18-10(17)5-19-4-9(16)15-11-7(13)2-6(12)3-8(11)14/h2-3H,4-5,14H2,1H3,(H,15,16)
InChIKeyWBFWRCPXNIKSIO-UHFFFAOYSA-N
XLogP2.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide
CID 107749089
N-(2-amino-4,6-dichlorophenyl)-3-propylsulfanylpropanamide
CID 29292059
N-(2-amino-4,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 16789822
N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide
CID 29043327
methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618026
N-(2-amino-4,6-dichlorophenyl)-4-(2-methoxyethoxy)butanamide
CID 29278396
N-(2-amino-4,6-dichlorophenyl)-3-(2-methoxyethylsulfinyl)propanamide
CID 61286405
N-(2-amino-4,6-dichlorophenyl)-2-tert-butylsulfinylacetamide
CID 61304232
N-(2-amino-4,6-dichlorophenyl)-2-(3-bromophenyl)sulfanylacetamide
CID 62803542
N-(2-amino-4,6-dichlorophenyl)-4-butoxybutanamide
CID 43267515
N-(2-amino-4,6-dichlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 29276076
N-(2-amino-4,6-dichlorophenyl)-4-[2-methoxyethyl(methyl)amino]butanamide
CID 61428718

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate (CID 43617977) is methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate is COC(=O)CSCC(=O)Nc1c(N)cc(Cl)cc1Cl.
What is the InChIKey of methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is WBFWRCPXNIKSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S/c1-18-10(17)5-19-4-9(16)15-11-7(13)2-6(12)3-8(11)14/h2-3H,4-5,14H2,1H3,(H,15,16).
What are the key properties of methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate?
methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 323.20 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 43617977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).