ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate

C13H15Cl2NO3S — CID 85010740

IUPACethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-3-19-11(17)7-20-8(2)13(18)16-12-9(14)5-4-6-10(12)15/h4-6,8H,3,7H2,1-2H3,(H,16,18)
InChIKeyKSALRPRDTWKOLE-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.62
Rot. Bonds6

About ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate

ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 85010740) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
PubChem CID85010740
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Nameethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-3-19-11(17)7-20-8(2)13(18)16-12-9(14)5-4-6-10(12)15/h4-6,8H,3,7H2,1-2H3,(H,16,18)
InChIKeyKSALRPRDTWKOLE-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 8604540
ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 43618307
ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 9286880
ethyl 2-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 9445287
ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
CID 8604596
ethyl 2-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163756
(2R)-2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 41259550
ethyl 2-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815345
ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7121062
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43801775
ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
CID 3462065
2-bromo-N-(2,6-dichlorophenyl)propanamide
CID 53414281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate (CID 85010740) is ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate is CCOC(=O)CSC(C)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is KSALRPRDTWKOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-3-19-11(17)7-20-8(2)13(18)16-12-9(14)5-4-6-10(12)15/h4-6,8H,3,7H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 336.24 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 85010740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).