methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate

C12H14O4S — CID 22603272

IUPACmethyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate
SMILESCOC(=O)COc1c(C)cc(S)c2c1CCO2
InChIInChI=1S/C12H14O4S/c1-7-5-9(17)12-8(3-4-15-12)11(7)16-6-10(13)14-2/h5,17H,3-4,6H2,1-2H3
InChIKeyAPRHIOPDEBBCPX-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.77
Rot. Bonds3

About methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate

methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate (PubChem CID 22603272) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate
PubChem CID22603272
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namemethyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate
SMILESCOC(=O)COc1c(C)cc(S)c2c1CCO2
InChIInChI=1S/C12H14O4S/c1-7-5-9(17)12-8(3-4-15-12)11(7)16-6-10(13)14-2/h5,17H,3-4,6H2,1-2H3
InChIKeyAPRHIOPDEBBCPX-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 59083874
4-methoxy-7-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 82374449
methyl 2-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]acetate
CID 60880238
methyl 3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoate
CID 116986293
methyl 3-(8-methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoate
CID 116986532
methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 170045127
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603886
methyl 2-(2,6-difluoro-3-methylphenoxy)acetate
CID 146259650
methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 76878265
methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate
CID 143460159
ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 58106112

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate?
The IUPAC name of methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate (CID 22603272) is methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate is COC(=O)COc1c(C)cc(S)c2c1CCO2.
What is the InChIKey of methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate?
The InChIKey is APRHIOPDEBBCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-7-5-9(17)12-8(3-4-15-12)11(7)16-6-10(13)14-2/h5,17H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate?
methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate has a molecular weight of 254.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate is sourced from PubChem (CID 22603272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).