[(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate

C8H13NO4S2 — CID 87813381

IUPAC[(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate
SMILESCCOC(=S)SCC(=O)N(C)OC(C)=O
InChIInChI=1S/C8H13NO4S2/c1-4-12-8(14)15-5-7(11)9(3)13-6(2)10/h4-5H2,1-3H3
InChIKeyGFDXUDOOSMBQTF-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.98
Rot. Bonds3

About [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate

[(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate (PubChem CID 87813381) has the molecular formula C8H13NO4S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate.

Molecular Properties

Compound Name[(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate
PubChem CID87813381
Molecular FormulaC8H13NO4S2
Molecular Weight251.33 g/mol
Exact Mass251.03
IUPAC Name[(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate
SMILESCCOC(=S)SCC(=O)N(C)OC(C)=O
InChIInChI=1S/C8H13NO4S2/c1-4-12-8(14)15-5-7(11)9(3)13-6(2)10/h4-5H2,1-3H3
InChIKeyGFDXUDOOSMBQTF-UHFFFAOYSA-N
XLogP0.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl (2-morpholin-4-yl-2-oxoethyl)sulfanylmethanethioate
CID 44543254
O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate
CID 142750039
[(2-chloroacetyl)-methylamino] acetate
CID 87814077
[methyl(3-methylsulfanylpropanoyl)amino] acetate
CID 89286042
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate
CID 10860189
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
[3-ethoxypropanoyl(methyl)amino] acetate
CID 130369820
CID 174427975
CID 174427975
3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid
CID 102139151
ethoxycarbonyloxy(methyl)carbamodithioic acid
CID 154014787
ethoxycarbothioylsulfanylmethanesulfonate
CID 23517443

Frequently Asked Questions

What is the IUPAC name of [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate?
The IUPAC name of [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate (CID 87813381) is [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate.
What is the SMILES notation for [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate?
The canonical SMILES for [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate is CCOC(=S)SCC(=O)N(C)OC(C)=O.
What is the InChIKey of [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate?
The InChIKey is GFDXUDOOSMBQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S2/c1-4-12-8(14)15-5-7(11)9(3)13-6(2)10/h4-5H2,1-3H3.
What are the key properties of [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate?
[(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate has a molecular weight of 251.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate is sourced from PubChem (CID 87813381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).