ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate

C18H19ClO2S — CID 134095774

IUPACethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate
SMILESCCOC(=O)C(SCc1ccc(Cl)cc1)c1ccccc1C
InChIInChI=1S/C18H19ClO2S/c1-3-21-18(20)17(16-7-5-4-6-13(16)2)22-12-14-8-10-15(19)11-9-14/h4-11,17H,3,12H2,1-2H3
InChIKeyNDAKIWHLMPFQRT-UHFFFAOYSA-N
MW334.87 g/mol
LogP5.19
Rot. Bonds6

About ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate

ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate (PubChem CID 134095774) has the molecular formula C18H19ClO2S and a molecular weight of 334.87 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate
PubChem CID134095774
Molecular FormulaC18H19ClO2S
Molecular Weight334.87 g/mol
Exact Mass334.08
IUPAC Nameethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate
SMILESCCOC(=O)C(SCc1ccc(Cl)cc1)c1ccccc1C
InChIInChI=1S/C18H19ClO2S/c1-3-21-18(20)17(16-7-5-4-6-13(16)2)22-12-14-8-10-15(19)11-9-14/h4-11,17H,3,12H2,1-2H3
InChIKeyNDAKIWHLMPFQRT-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.87
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
CID 101493270
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate
CID 114791838
ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 129364297
2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
CID 114790780
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate (CID 134095774) is ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate is CCOC(=O)C(SCc1ccc(Cl)cc1)c1ccccc1C.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate?
The InChIKey is NDAKIWHLMPFQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2S/c1-3-21-18(20)17(16-7-5-4-6-13(16)2)22-12-14-8-10-15(19)11-9-14/h4-11,17H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate?
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate has a molecular weight of 334.87 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate is sourced from PubChem (CID 134095774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).