methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate

C12H15NO4S2 — CID 143460159

IUPACmethyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate
SMILESCOC(=O)COc1cc(S)c(OCC(N)=S)cc1C
InChIInChI=1S/C12H15NO4S2/c1-7-3-9(16-5-11(13)19)10(18)4-8(7)17-6-12(14)15-2/h3-4,18H,5-6H2,1-2H3,(H2,13,19)
InChIKeyMNXQDYVIVQLNLH-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.50
Rot. Bonds6

About methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate

methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate (PubChem CID 143460159) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate
PubChem CID143460159
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Namemethyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate
SMILESCOC(=O)COc1cc(S)c(OCC(N)=S)cc1C
InChIInChI=1S/C12H15NO4S2/c1-7-3-9(16-5-11(13)19)10(18)4-8(7)17-6-12(14)15-2/h3-4,18H,5-6H2,1-2H3,(H2,13,19)
InChIKeyMNXQDYVIVQLNLH-UHFFFAOYSA-N
XLogP1.50
TPSA70.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-amino-2-methylphenoxy)acetate
CID 43520245
methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate
CID 99109854
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
methyl 2-(2-carbamoylphenoxy)acetate
CID 2772027
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 59083874
methyl 2-(2-carbamoyl-5-chlorophenoxy)acetate
CID 47083412
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
3-(2,4,5-trimethylphenoxy)propanethioamide
CID 82154229
methyl 2-[[6-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzothiophen-5-yl]oxy]acetate
CID 68659260
ethyl 2-(2,5-dimethyl-4-propylphenoxy)acetate
CID 143220496

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate (CID 143460159) is methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate is COC(=O)COc1cc(S)c(OCC(N)=S)cc1C.
What is the InChIKey of methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate?
The InChIKey is MNXQDYVIVQLNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-7-3-9(16-5-11(13)19)10(18)4-8(7)17-6-12(14)15-2/h3-4,18H,5-6H2,1-2H3,(H2,13,19).
What are the key properties of methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate?
methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate has a molecular weight of 301.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-amino-2-sulfanylideneethoxy)-2-methyl-5-sulfanylphenoxy]acetate is sourced from PubChem (CID 143460159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).