ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate

C13H22N2O2S — CID 81334639

IUPACethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate
SMILESCCOC(=O)CCCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H22N2O2S/c1-5-17-11(16)7-6-8-15-10(13(2,3)4)9-14-12(15)18/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyKJQJPTLBOTYBEA-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.19
Rot. Bonds5

About ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate

ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate (PubChem CID 81334639) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate
PubChem CID81334639
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate
SMILESCCOC(=O)CCCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H22N2O2S/c1-5-17-11(16)7-6-8-15-10(13(2,3)4)9-14-12(15)18/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyKJQJPTLBOTYBEA-UHFFFAOYSA-N
XLogP3.19
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.19
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 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate?
The IUPAC name of ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate (CID 81334639) is ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate?
The canonical SMILES for ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate is CCOC(=O)CCCn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate?
The InChIKey is KJQJPTLBOTYBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-17-11(16)7-6-8-15-10(13(2,3)4)9-14-12(15)18/h9H,5-8H2,1-4H3,(H,14,18).
What are the key properties of ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate?
ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate has a molecular weight of 270.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)butanoate is sourced from PubChem (CID 81334639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).