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

C10H16N2O2S — CID 64865108

IUPACmethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCOC(=O)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H16N2O2S/c1-7(2)8-6-11-10(15)12(8)5-4-9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,15)
InChIKeyGOVLDHMQUHOHEH-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.23
Rot. Bonds4

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

methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (PubChem CID 64865108) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
PubChem CID64865108
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Namemethyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCOC(=O)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H16N2O2S/c1-7(2)8-6-11-10(15)12(8)5-4-9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,15)
InChIKeyGOVLDHMQUHOHEH-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 methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The IUPAC name of methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (CID 64865108) is methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The canonical SMILES for methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate is COC(=O)CCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The InChIKey is GOVLDHMQUHOHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7(2)8-6-11-10(15)12(8)5-4-9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,15).
What are the key properties of methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate 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 methyl 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate is sourced from PubChem (CID 64865108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).