ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate

C12H16O3S — CID 59732666

IUPACethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(O)cc1CC
InChIInChI=1S/C12H16O3S/c1-3-9-7-10(13)5-6-11(9)16-8-12(14)15-4-2/h5-7,13H,3-4,8H2,1-2H3
InChIKeyWWAWBFUHEDJVPT-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.61
Rot. Bonds5

About ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate

ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate (PubChem CID 59732666) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
PubChem CID59732666
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nameethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(O)cc1CC
InChIInChI=1S/C12H16O3S/c1-3-9-7-10(13)5-6-11(9)16-8-12(14)15-4-2/h5-7,13H,3-4,8H2,1-2H3
InChIKeyWWAWBFUHEDJVPT-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
2-(2-ethyl-4-hydroxyphenyl)sulfanylacetaldehyde
CID 89173612
ethyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 118437547
ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 63807861
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
CID 63088722
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809447
CID 171642087
CID 171642087
ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate
CID 43618245
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate
CID 176776937
3-ethyl-4-(trifluoromethylsulfanyl)phenol
CID 170571961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate (CID 59732666) is ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate is CCOC(=O)CSc1ccc(O)cc1CC.
What is the InChIKey of ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate?
The InChIKey is WWAWBFUHEDJVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-9-7-10(13)5-6-11(9)16-8-12(14)15-4-2/h5-7,13H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate?
ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate has a molecular weight of 240.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate is sourced from PubChem (CID 59732666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).