2-(1-pentylimidazol-2-yl)sulfanylacetic acid

C10H16N2O2S — CID 29063509

IUPAC2-(1-pentylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCn1ccnc1SCC(=O)O
InChIInChI=1S/C10H16N2O2S/c1-2-3-4-6-12-7-5-11-10(12)15-8-9(13)14/h5,7H,2-4,6,8H2,1H3,(H,13,14)
InChIKeyFXRCZOAVOUATRF-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.25
Rot. Bonds7

About 2-(1-pentylimidazol-2-yl)sulfanylacetic acid

2-(1-pentylimidazol-2-yl)sulfanylacetic acid (PubChem CID 29063509) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(1-pentylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-pentylimidazol-2-yl)sulfanylacetic acid
PubChem CID29063509
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-(1-pentylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCn1ccnc1SCC(=O)O
InChIInChI=1S/C10H16N2O2S/c1-2-3-4-6-12-7-5-11-10(12)15-8-9(13)14/h5,7H,2-4,6,8H2,1H3,(H,13,14)
InChIKeyFXRCZOAVOUATRF-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-pentylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-pentylimidazol-2-yl)sulfanylacetic acid (CID 29063509) is 2-(1-pentylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-pentylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-pentylimidazol-2-yl)sulfanylacetic acid is CCCCCn1ccnc1SCC(=O)O.
What is the InChIKey of 2-(1-pentylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is FXRCZOAVOUATRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-2-3-4-6-12-7-5-11-10(12)15-8-9(13)14/h5,7H,2-4,6,8H2,1H3,(H,13,14).
What are the key properties of 2-(1-pentylimidazol-2-yl)sulfanylacetic acid?
2-(1-pentylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 228.32 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 29063509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).