5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one

C15H18N2O2S — CID 134005509

IUPAC5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one
SMILESCOc1ccc(-n2ccnc2SCCCC(C)=O)cc1
InChIInChI=1S/C15H18N2O2S/c1-12(18)4-3-11-20-15-16-9-10-17(15)13-5-7-14(19-2)8-6-13/h5-10H,3-4,11H2,1-2H3
InChIKeyHWCDRVOUUBSRBG-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.34
Rot. Bonds7

About 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one

5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one (PubChem CID 134005509) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one.

Molecular Properties

Compound Name5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one
PubChem CID134005509
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one
SMILESCOc1ccc(-n2ccnc2SCCCC(C)=O)cc1
InChIInChI=1S/C15H18N2O2S/c1-12(18)4-3-11-20-15-16-9-10-17(15)13-5-7-14(19-2)8-6-13/h5-10H,3-4,11H2,1-2H3
InChIKeyHWCDRVOUUBSRBG-UHFFFAOYSA-N
XLogP3.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.34
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

methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate
CID 3849132
2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
CID 46675691
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4120310
4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
CID 5233179
N-(4-bromophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 4119542
methyl 4-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 46517108
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 3636346
ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate
CID 60600653
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18161950
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 40518450

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one?
The IUPAC name of 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one (CID 134005509) is 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one.
What is the SMILES notation for 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one?
The canonical SMILES for 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one is COc1ccc(-n2ccnc2SCCCC(C)=O)cc1.
What is the InChIKey of 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one?
The InChIKey is HWCDRVOUUBSRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-12(18)4-3-11-20-15-16-9-10-17(15)13-5-7-14(19-2)8-6-13/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one?
5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one has a molecular weight of 290.39 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one is sourced from PubChem (CID 134005509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).