ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate

C16H18O3S2 — CID 101157474

IUPACethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2cccs2)cc1C
InChIInChI=1S/C16H18O3S2/c1-3-18-16(17)10-19-15-7-6-13(9-12(15)2)21-11-14-5-4-8-20-14/h4-9H,3,10-11H2,1-2H3
InChIKeyHCANYMDOXBHJJG-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.29
Rot. Bonds7

About ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate

ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate (PubChem CID 101157474) has the molecular formula C16H18O3S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
PubChem CID101157474
Molecular FormulaC16H18O3S2
Molecular Weight322.45 g/mol
Exact Mass322.07
IUPAC Nameethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2cccs2)cc1C
InChIInChI=1S/C16H18O3S2/c1-3-18-16(17)10-19-15-7-6-13(9-12(15)2)21-11-14-5-4-8-20-14/h4-9H,3,10-11H2,1-2H3
InChIKeyHCANYMDOXBHJJG-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 89085606
CID 89085606
ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
CID 86633517
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-(thiophen-2-ylmethoxy)acetate
CID 60730801
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate
CID 171612738
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate (CID 101157474) is ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate is CCOC(=O)COc1ccc(SCc2cccs2)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate?
The InChIKey is HCANYMDOXBHJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S2/c1-3-18-16(17)10-19-15-7-6-13(9-12(15)2)21-11-14-5-4-8-20-14/h4-9H,3,10-11H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate?
ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate has a molecular weight of 322.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate is sourced from PubChem (CID 101157474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).