ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate

C16H24O2S — CID 2803265

IUPACethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C16H24O2S/c1-7-18-16(17)9-19-8-15-13(5)11(3)10(2)12(4)14(15)6/h7-9H2,1-6H3
InChIKeyPSAFPCBCADWQFY-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.03
Rot. Bonds5

About ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate

ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate (PubChem CID 2803265) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate
PubChem CID2803265
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Nameethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C16H24O2S/c1-7-18-16(17)9-19-8-15-13(5)11(3)10(2)12(4)14(15)6/h7-9H2,1-6H3
InChIKeyPSAFPCBCADWQFY-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate (CID 2803265) is ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate is CCOC(=O)CSCc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate?
The InChIKey is PSAFPCBCADWQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-7-18-16(17)9-19-8-15-13(5)11(3)10(2)12(4)14(15)6/h7-9H2,1-6H3.
What are the key properties of ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate?
ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate has a molecular weight of 280.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 2803265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).