2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate

C12H14N2O2S — CID 2246998

IUPAC2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate
SMILESCCCSc1[nH]c2ccccc2[n+]1CC(=O)[O-]
InChIInChI=1S/C12H14N2O2S/c1-2-7-17-12-13-9-5-3-4-6-10(9)14(12)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyMDNUAWLMWHDNGD-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.71
Rot. Bonds5

About 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate

2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate (PubChem CID 2246998) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate
PubChem CID2246998
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate
SMILESCCCSc1[nH]c2ccccc2[n+]1CC(=O)[O-]
InChIInChI=1S/C12H14N2O2S/c1-2-7-17-12-13-9-5-3-4-6-10(9)14(12)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyMDNUAWLMWHDNGD-UHFFFAOYSA-N
XLogP0.71
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium
CID 4745068
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate
CID 2246828
2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol
CID 3577289
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
2-[N-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 1389752
2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343
2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 5050865
2-ethoxy-6-[[[2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3644755
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 5036299
[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4994688
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4560480

Frequently Asked Questions

What is the IUPAC name of 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate?
The IUPAC name of 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate (CID 2246998) is 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate?
The canonical SMILES for 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate is CCCSc1[nH]c2ccccc2[n+]1CC(=O)[O-].
What is the InChIKey of 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate?
The InChIKey is MDNUAWLMWHDNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-7-17-12-13-9-5-3-4-6-10(9)14(12)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate?
2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate has a molecular weight of 250.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate is sourced from PubChem (CID 2246998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).