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

C14H16N2O2S — CID 3849132

IUPACmethyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1nccn1-c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)8-5-11-19-14-15-9-10-16(14)12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11H2,1H3
InChIKeyOKVDJMWSRNUVBM-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.92
Rot. Bonds6

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

methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate (PubChem CID 3849132) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate
PubChem CID3849132
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1nccn1-c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)8-5-11-19-14-15-9-10-16(14)12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11H2,1H3
InChIKeyOKVDJMWSRNUVBM-UHFFFAOYSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.92
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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Related Compounds

4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
CID 5233179
5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one
CID 134005509
1-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazole
CID 1484823
N-carbamoyl-3-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 18277389
2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
CID 46675691
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 3636346
3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid
CID 82133298
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253
N-[4-[2-(1-phenylimidazol-2-yl)sulfanylacetyl]phenyl]methanesulfonamide
CID 33362219
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465
N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 30777670

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate?
The IUPAC name of methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate (CID 3849132) is methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate is COC(=O)CCCSc1nccn1-c1ccccc1.
What is the InChIKey of methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate?
The InChIKey is OKVDJMWSRNUVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-18-13(17)8-5-11-19-14-15-9-10-16(14)12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11H2,1H3.
What are the key properties of methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate?
methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate has a molecular weight of 276.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate is sourced from PubChem (CID 3849132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).