ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate

C12H13ClFNO3S — CID 8604681

IUPACethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3S/c1-2-18-12(17)7-19-6-11(16)15-10-4-3-8(13)5-9(10)14/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyHQANWKSJERLUHM-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.71
Rot. Bonds6

About ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 8604681) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID8604681
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Nameethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3S/c1-2-18-12(17)7-19-6-11(16)15-10-4-3-8(13)5-9(10)14/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyHQANWKSJERLUHM-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 43628684
ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618357
(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 93031211
N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66103783
ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate
CID 9286921
(4-chlorophenyl)methyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812602
2-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 1193965
ethyl 2-[2-(2-acetylanilino)-2-oxoethyl]sulfanylacetate
CID 8604583
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
4-amino-N-(4-chloro-2-fluorophenyl)-3-ethoxybutanamide
CID 114227336
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 8604681) is ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is HQANWKSJERLUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c1-2-18-12(17)7-19-6-11(16)15-10-4-3-8(13)5-9(10)14/h3-5H,2,6-7H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 305.76 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 8604681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).