2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid

C10H16N2O2S — CID 105353121

IUPAC2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid
SMILESCCC(SCCc1nccn1C)C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-3-8(10(13)14)15-7-4-9-11-5-6-12(9)2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyPNUJZYRUKHPCEF-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.56
Rot. Bonds6

About 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid

2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid (PubChem CID 105353121) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid
PubChem CID105353121
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid
SMILESCCC(SCCc1nccn1C)C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-3-8(10(13)14)15-7-4-9-11-5-6-12(9)2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyPNUJZYRUKHPCEF-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-2-ol
CID 107771342
(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole
CID 174928175
2,3-dimethyl-5-(1-methylimidazol-2-yl)pentanoic acid
CID 114532954
2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 114528072
3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-1-amine
CID 114528188
2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 114533149
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
2-butyl-1-methylimidazole;propan-2-ol;hydrochloride
CID 175427574
2-dodecyl-1-methylimidazole;prop-2-enoic acid
CID 175068688
2-butyl-1-methylimidazole;fluoroform
CID 162050255
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
azane;1-methyl-2-propylimidazole
CID 174525892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid (CID 105353121) is 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid is CCC(SCCc1nccn1C)C(=O)O.
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid?
The InChIKey is PNUJZYRUKHPCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-3-8(10(13)14)15-7-4-9-11-5-6-12(9)2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid?
2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid has a molecular weight of 228.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 105353121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).