methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate

C12H13Cl2NO3S — CID 8785569

IUPACmethyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO3S/c1-18-11(17)5-6-19-7-10(16)15-12-8(13)3-2-4-9(12)14/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyNMQMFGUGKSUHCO-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.23
Rot. Bonds6

About methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 8785569) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID8785569
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Namemethyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO3S/c1-18-11(17)5-6-19-7-10(16)15-12-8(13)3-2-4-9(12)14/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyNMQMFGUGKSUHCO-UHFFFAOYSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dichlorophenyl)-2-[2-(4-methoxyphenoxy)ethylsulfanyl]acetamide
CID 31089378
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 43241674
(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 54785946
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]acetate
CID 60706675
2-[(4-bromophenyl)methylsulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 30666834
methyl 4-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]butanoate
CID 62012884

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate (CID 8785569) is methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is NMQMFGUGKSUHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-18-11(17)5-6-19-7-10(16)15-12-8(13)3-2-4-9(12)14/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 322.21 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 8785569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).