ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate

C12H14O3S — CID 23282572

IUPACethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C=S)cc1OC
InChIInChI=1S/C12H14O3S/c1-3-15-12(13)7-10-5-4-9(8-16)6-11(10)14-2/h4-6,8H,3,7H2,1-2H3
InChIKeyGJJTZRNWRXEZMZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.15
Rot. Bonds5

About ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate

ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate (PubChem CID 23282572) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate
PubChem CID23282572
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C=S)cc1OC
InChIInChI=1S/C12H14O3S/c1-3-15-12(13)7-10-5-4-9(8-16)6-11(10)14-2/h4-6,8H,3,7H2,1-2H3
InChIKeyGJJTZRNWRXEZMZ-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
ethyl 2-(2-methoxy-4-methylsulfanylphenyl)acetate
CID 91881373
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
ethane;ethyl 2-(4-formamido-2-methoxyphenyl)acetate
CID 153350348
amino 2-(4-formyl-2-methoxyphenyl)acetate
CID 175512455
ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane
CID 139561752
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate
CID 170796404
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
ethyl 2-(3-chloro-4-methoxy-2-methylphenyl)acetate
CID 171005875
ethyl 2-(3-bromo-4-methoxy-2-methylphenyl)acetate
CID 171001780
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate (CID 23282572) is ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate is CCOC(=O)Cc1ccc(C=S)cc1OC.
What is the InChIKey of ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate?
The InChIKey is GJJTZRNWRXEZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-15-12(13)7-10-5-4-9(8-16)6-11(10)14-2/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate?
ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate has a molecular weight of 238.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate is sourced from PubChem (CID 23282572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).