ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate

C11H12Cl2O2S — CID 3462065

IUPACethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C11H12Cl2O2S/c1-2-15-11(14)7-16-6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3
InChIKeyXXLXFNAQDVXGEZ-UHFFFAOYSA-N
MW279.19 g/mol
LogP3.79
Rot. Bonds5

About ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate

ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate (PubChem CID 3462065) has the molecular formula C11H12Cl2O2S and a molecular weight of 279.19 g/mol. Its IUPAC name is ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
PubChem CID3462065
Molecular FormulaC11H12Cl2O2S
Molecular Weight279.19 g/mol
Exact Mass277.99
IUPAC Nameethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C11H12Cl2O2S/c1-2-15-11(14)7-16-6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3
InChIKeyXXLXFNAQDVXGEZ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate (CID 3462065) is ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate is CCOC(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate?
The InChIKey is XXLXFNAQDVXGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2S/c1-2-15-11(14)7-16-6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate?
ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate has a molecular weight of 279.19 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 3462065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).