3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid

C11H18N2O2S — CID 66154209

IUPAC3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cncn1C(C)C
InChIInChI=1S/C11H18N2O2S/c1-8(2)13-7-12-5-10(13)6-16-9(3)4-11(14)15/h5,7-9H,4,6H2,1-3H3,(H,14,15)
InChIKeySMOMZBFNEXWWFL-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.56
Rot. Bonds6

About 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid

3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid (PubChem CID 66154209) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid
PubChem CID66154209
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cncn1C(C)C
InChIInChI=1S/C11H18N2O2S/c1-8(2)13-7-12-5-10(13)6-16-9(3)4-11(14)15/h5,7-9H,4,6H2,1-3H3,(H,14,15)
InChIKeySMOMZBFNEXWWFL-UHFFFAOYSA-N
XLogP2.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-propan-2-ylimidazol-4-yl)propan-2-one
CID 83873505
2-[1-[(3-propan-2-ylimidazol-4-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 66154015
4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
CID 66130714
ethyl 2-amino-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoate
CID 66154993
3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 66164842
1-propan-2-yl-5-propylimidazole
CID 139308338
6-methyl-2-oxo-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 66153242
3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid
CID 66136495
5-(2,3-dimethylbutyl)-1-propan-2-ylimidazole
CID 59650396
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid
CID 66136010
(3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 114086299
2-(3-propan-2-ylimidazol-4-yl)acetonitrile
CID 84763142

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid (CID 66154209) is 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1cncn1C(C)C.
What is the InChIKey of 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is SMOMZBFNEXWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(2)13-7-12-5-10(13)6-16-9(3)4-11(14)15/h5,7-9H,4,6H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid?
3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 242.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66154209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).