2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid

C12H12N2O2S — CID 43220154

IUPAC2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C12H12N2O2S/c1-2-7-14-10-6-4-3-5-9(10)13-12(14)17-8-11(15)16/h2-6H,1,7-8H2,(H,15,16)
InChIKeyDJZFASYHKAKSEW-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.40
Rot. Bonds5

About 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid

2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 43220154) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID43220154
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C12H12N2O2S/c1-2-7-14-10-6-4-3-5-9(10)13-12(14)17-8-11(15)16/h2-6H,1,7-8H2,(H,15,16)
InChIKeyDJZFASYHKAKSEW-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
CID 46731807
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518061
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84603793
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid (CID 43220154) is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid is C=CCn1c(SCC(=O)O)nc2ccccc21.
What is the InChIKey of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is DJZFASYHKAKSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-7-14-10-6-4-3-5-9(10)13-12(14)17-8-11(15)16/h2-6H,1,7-8H2,(H,15,16).
What are the key properties of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 248.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 43220154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).