2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid

C13H16N2O2S — CID 2772433

IUPAC2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
SMILESCCCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C13H16N2O2S/c1-2-3-8-18-13-14-10-6-4-5-7-11(10)15(13)9-12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyMPVWBSXUPRXRNF-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.01
Rot. Bonds6

About 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid

2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid (PubChem CID 2772433) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
PubChem CID2772433
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
SMILESCCCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C13H16N2O2S/c1-2-3-8-18-13-14-10-6-4-5-7-11(10)15(13)9-12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyMPVWBSXUPRXRNF-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.01
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

2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315494
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311
2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11676713
2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11583693
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319278
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69464939
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 70688381

Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid (CID 2772433) is 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid is CCCCSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid?
The InChIKey is MPVWBSXUPRXRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-3-8-18-13-14-10-6-4-5-7-11(10)15(13)9-12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid?
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid has a molecular weight of 264.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 2772433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).