ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate

C12H13ClO3S — CID 14923350

IUPACethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3S/c1-2-16-12(15)8-17-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyUZIMHSCSEALAPQ-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.82
Rot. Bonds6

About ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate (PubChem CID 14923350) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
PubChem CID14923350
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Nameethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3S/c1-2-16-12(15)8-17-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyUZIMHSCSEALAPQ-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423
ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
CID 43425755
ethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
CID 43801761
ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate
CID 10827391
N-(2-amino-2-ethylbutyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetamide
CID 119641139
ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
CID 43801783
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propylphenyl)ethanone
CID 115569345
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
N-(2-amino-2-methylpropyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetamide;hydrochloride
CID 119033350
ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate
CID 43801780
ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072268
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate (CID 14923350) is ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate?
The InChIKey is UZIMHSCSEALAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-2-16-12(15)8-17-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate has a molecular weight of 272.75 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 14923350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).