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

C11H18N2O2S — CID 64864135

IUPACethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCCOC(=O)C(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H18N2O2S/c1-5-15-10(14)8(4)13-9(7(2)3)6-12-11(13)16/h6-8H,5H2,1-4H3,(H,12,16)
InChIKeyZBMXEPWIYSKFTI-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.79
Rot. Bonds4

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

ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (PubChem CID 64864135) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
PubChem CID64864135
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nameethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCCOC(=O)C(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H18N2O2S/c1-5-15-10(14)8(4)13-9(7(2)3)6-12-11(13)16/h6-8H,5H2,1-4H3,(H,12,16)
InChIKeyZBMXEPWIYSKFTI-UHFFFAOYSA-N
XLogP2.79
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.79
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)propanoate?
The IUPAC name of ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (CID 64864135) is ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The canonical SMILES for ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate is CCOC(=O)C(C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The InChIKey is ZBMXEPWIYSKFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-5-15-10(14)8(4)13-9(7(2)3)6-12-11(13)16/h6-8H,5H2,1-4H3,(H,12,16).
What are the key properties of ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate has a molecular weight of 242.34 g/mol, XLogP of 2.79, 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)propanoate is sourced from PubChem (CID 64864135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).