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

C12H20N2O2S — CID 64865125

IUPACethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate
SMILESCCOC(=O)CCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H20N2O2S/c1-4-16-11(15)6-5-7-14-10(9(2)3)8-13-12(14)17/h8-9H,4-7H2,1-3H3,(H,13,17)
InChIKeyRFKWKWXAWMWZRV-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.01
Rot. Bonds6

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

ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate (PubChem CID 64865125) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate
PubChem CID64865125
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Nameethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate
SMILESCCOC(=O)CCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H20N2O2S/c1-4-16-11(15)6-5-7-14-10(9(2)3)8-13-12(14)17/h8-9H,4-7H2,1-3H3,(H,13,17)
InChIKeyRFKWKWXAWMWZRV-UHFFFAOYSA-N
XLogP3.01
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.01
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-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate?
The IUPAC name of ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate (CID 64865125) is ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate?
The canonical SMILES for ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate is CCOC(=O)CCCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate?
The InChIKey is RFKWKWXAWMWZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-16-11(15)6-5-7-14-10(9(2)3)8-13-12(14)17/h8-9H,4-7H2,1-3H3,(H,13,17).
What are the key properties of ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate?
ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate has a molecular weight of 256.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)butanoate is sourced from PubChem (CID 64865125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).