ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate

C17H19NO2S — CID 71242758

IUPACethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cccc(SCc2ccc(C)cc2)n1
InChIInChI=1S/C17H19NO2S/c1-3-20-17(19)11-15-5-4-6-16(18-15)21-12-14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3
InChIKeyDFKWANVMVNBQNL-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.79
Rot. Bonds6

About ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate

ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate (PubChem CID 71242758) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate
PubChem CID71242758
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Nameethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cccc(SCc2ccc(C)cc2)n1
InChIInChI=1S/C17H19NO2S/c1-3-20-17(19)11-15-5-4-6-16(18-15)21-12-14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3
InChIKeyDFKWANVMVNBQNL-UHFFFAOYSA-N
XLogP3.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate (CID 71242758) is ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate is CCOC(=O)Cc1cccc(SCc2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate?
The InChIKey is DFKWANVMVNBQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-20-17(19)11-15-5-4-6-16(18-15)21-12-14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate?
ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate has a molecular weight of 301.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate is sourced from PubChem (CID 71242758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).