methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate

C9H14N2O2S — CID 13042252

IUPACmethyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1nccn1C
InChIInChI=1S/C9H14N2O2S/c1-11-6-5-10-9(11)14-7-3-4-8(12)13-2/h5-6H,3-4,7H2,1-2H3
InChIKeyWUUKLLMPIKLUTR-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.47
Rot. Bonds5

About methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate

methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate (PubChem CID 13042252) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate
PubChem CID13042252
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namemethyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1nccn1C
InChIInChI=1S/C9H14N2O2S/c1-11-6-5-10-9(11)14-7-3-4-8(12)13-2/h5-6H,3-4,7H2,1-2H3
InChIKeyWUUKLLMPIKLUTR-UHFFFAOYSA-N
XLogP1.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate?
The IUPAC name of methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate (CID 13042252) is methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate is COC(=O)CCCSc1nccn1C.
What is the InChIKey of methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate?
The InChIKey is WUUKLLMPIKLUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-11-6-5-10-9(11)14-7-3-4-8(12)13-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate?
methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate has a molecular weight of 214.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylimidazol-2-yl)sulfanylbutanoate is sourced from PubChem (CID 13042252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).