ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate

C10H16N2O2S — CID 64864130

IUPACethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H16N2O2S/c1-4-14-9(13)6-12-8(7(2)3)5-11-10(12)15/h5,7H,4,6H2,1-3H3,(H,11,15)
InChIKeyGXTBXRGLRCTKOA-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate

ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate (PubChem CID 64864130) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate
PubChem CID64864130
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Nameethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H16N2O2S/c1-4-14-9(13)6-12-8(7(2)3)5-11-10(12)15/h5,7H,4,6H2,1-3H3,(H,11,15)
InChIKeyGXTBXRGLRCTKOA-UHFFFAOYSA-N
XLogP2.23
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate?
The IUPAC name of ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate (CID 64864130) is ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate is CCOC(=O)Cn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate?
The InChIKey is GXTBXRGLRCTKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-4-14-9(13)6-12-8(7(2)3)5-11-10(12)15/h5,7H,4,6H2,1-3H3,(H,11,15).
What are the key properties of ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate?
ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate has a molecular weight of 228.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetate is sourced from PubChem (CID 64864130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).