3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one

C15H18N2O3S — CID 139804313

IUPAC3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one
SMILESCOc1ccc(CSCC(O)CC(=O)c2ncc[nH]2)cc1
InChIInChI=1S/C15H18N2O3S/c1-20-13-4-2-11(3-5-13)9-21-10-12(18)8-14(19)15-16-6-7-17-15/h2-7,12,18H,8-10H2,1H3,(H,16,17)
InChIKeyUBKNZPLNEJVMGQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.29
Rot. Bonds8

About 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one

3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one (PubChem CID 139804313) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one
PubChem CID139804313
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one
SMILESCOc1ccc(CSCC(O)CC(=O)c2ncc[nH]2)cc1
InChIInChI=1S/C15H18N2O3S/c1-20-13-4-2-11(3-5-13)9-21-10-12(18)8-14(19)15-16-6-7-17-15/h2-7,12,18H,8-10H2,1H3,(H,16,17)
InChIKeyUBKNZPLNEJVMGQ-UHFFFAOYSA-N
XLogP2.29
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
2-(1H-imidazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 103705488
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
[3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate
CID 578005
2-[4-bromo-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-1H-imidazole
CID 121484920
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 10709356
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
CID 59543105

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one?
The IUPAC name of 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one (CID 139804313) is 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one.
What is the SMILES notation for 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one?
The canonical SMILES for 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one is COc1ccc(CSCC(O)CC(=O)c2ncc[nH]2)cc1.
What is the InChIKey of 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one?
The InChIKey is UBKNZPLNEJVMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-20-13-4-2-11(3-5-13)9-21-10-12(18)8-14(19)15-16-6-7-17-15/h2-7,12,18H,8-10H2,1H3,(H,16,17).
What are the key properties of 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one?
3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one has a molecular weight of 306.39 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one is sourced from PubChem (CID 139804313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).