2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid

C14H14N2O2S2 — CID 106431624

IUPAC2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESC#CCSCCn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C14H14N2O2S2/c1-2-8-19-9-7-16-12-6-4-3-5-11(12)15-14(16)20-10-13(17)18/h1,3-6H,7-10H2,(H,17,18)
InChIKeyZLKLVIHMHNYLMR-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.58
Rot. Bonds7

About 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 106431624) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID106431624
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESC#CCSCCn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C14H14N2O2S2/c1-2-8-19-9-7-16-12-6-4-3-5-11(12)15-14(16)20-10-13(17)18/h1,3-6H,7-10H2,(H,17,18)
InChIKeyZLKLVIHMHNYLMR-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106431636
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106431568
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 106431624) is 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid is C#CCSCCn1c(SCC(=O)O)nc2ccccc21.
What is the InChIKey of 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is ZLKLVIHMHNYLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-2-8-19-9-7-16-12-6-4-3-5-11(12)15-14(16)20-10-13(17)18/h1,3-6H,7-10H2,(H,17,18).
What are the key properties of 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 306.41 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106431624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).