3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid

C10H16N2O2S — CID 66137826

IUPAC3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCCn1ccnc1
InChIInChI=1S/C10H16N2O2S/c1-9(7-10(13)14)15-6-2-4-12-5-3-11-8-12/h3,5,8-9H,2,4,6-7H2,1H3,(H,13,14)
InChIKeyHJRIQVXTDTXQHR-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.87
Rot. Bonds7

About 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid

3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid (PubChem CID 66137826) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
PubChem CID66137826
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCCn1ccnc1
InChIInChI=1S/C10H16N2O2S/c1-9(7-10(13)14)15-6-2-4-12-5-3-11-8-12/h3,5,8-9H,2,4,6-7H2,1H3,(H,13,14)
InChIKeyHJRIQVXTDTXQHR-UHFFFAOYSA-N
XLogP1.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate
CID 66114397
(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride
CID 70550250
carbonic acid;1-dodecylimidazole
CID 175596781
acetic acid;1-decylimidazole
CID 175546754
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
CID 61493042
3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
CID 66138738
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
CID 106442549
(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
CID 106443352
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide
CID 100708912
2-[3-imidazol-1-ylpropyl(2-methylpropyl)amino]acetic acid
CID 63065726

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid?
The IUPAC name of 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid (CID 66137826) is 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid?
The canonical SMILES for 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid is CC(CC(=O)O)SCCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid?
The InChIKey is HJRIQVXTDTXQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-9(7-10(13)14)15-6-2-4-12-5-3-11-8-12/h3,5,8-9H,2,4,6-7H2,1H3,(H,13,14).
What are the key properties of 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid?
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid has a molecular weight of 228.32 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid is sourced from PubChem (CID 66137826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).