ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate

C14H19NO3S — CID 2188560

IUPACethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)9-19-8-13(16)15-12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16)
InChIKeyYZVUBONXVHNLNP-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 2188560) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID2188560
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)9-19-8-13(16)15-12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16)
InChIKeyYZVUBONXVHNLNP-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 2188560) is ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is YZVUBONXVHNLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-18-14(17)9-19-8-13(16)15-12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 281.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 2188560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).