oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium

C12H10N3OS+ — CID 174285816

IUPACoxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium
SMILESO=[S+]Cc1nc2ccc(-n3cccc3)cc2[nH]1
InChIInChI=1S/C12H10N3OS/c16-17-8-12-13-10-4-3-9(7-11(10)14-12)15-5-1-2-6-15/h1-7H,8H2,(H,13,14)/q+1
InChIKeyCFYNEGDESSVZHQ-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.28
Rot. Bonds3

About oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium

oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium (PubChem CID 174285816) has the molecular formula C12H10N3OS+ and a molecular weight of 244.30 g/mol. Its IUPAC name is oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium.

Molecular Properties

Compound Nameoxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium
PubChem CID174285816
Molecular FormulaC12H10N3OS+
Molecular Weight244.30 g/mol
Exact Mass244.05
IUPAC Nameoxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium
SMILESO=[S+]Cc1nc2ccc(-n3cccc3)cc2[nH]1
InChIInChI=1S/C12H10N3OS/c16-17-8-12-13-10-4-3-9(7-11(10)14-12)15-5-1-2-6-15/h1-7H,8H2,(H,13,14)/q+1
InChIKeyCFYNEGDESSVZHQ-UHFFFAOYSA-N
XLogP2.28
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
CID 163499267
2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
CID 166824568
6-imidazol-1-yl-2-[(4-methoxyphenoxy)methyl]-1H-benzimidazole;dihydrochloride
CID 19348089
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
CID 162474142
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992
2-[4-methoxy-2-[[[4-methoxy-3-methyl-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]methyl]-3-methylpyridin-1-ium-1-yl]-6-pyrrol-1-yl-1H-benzimidazole
CID 171394648
2-(piperidin-1-ylmethyl)-6-pyrrolidin-1-yl-1H-benzimidazole
CID 168514262
N-(1H-imidazol-2-ylmethyl)-3-pyrrol-1-ylaniline
CID 54976273
1-(6-pyrrol-1-ylquinolin-3-yl)ethanone
CID 174711717
[amino-[2-[[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
CID 2386
4-[(4-fluorophenyl)methoxy]-1-[2-(3,3,3-trifluoropropyl)-3H-benzimidazol-5-yl]pyridin-2-one
CID 123504976
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808

Frequently Asked Questions

What is the IUPAC name of oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium?
The IUPAC name of oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium (CID 174285816) is oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium.
What is the SMILES notation for oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium?
The canonical SMILES for oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium is O=[S+]Cc1nc2ccc(-n3cccc3)cc2[nH]1.
What is the InChIKey of oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium?
The InChIKey is CFYNEGDESSVZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N3OS/c16-17-8-12-13-10-4-3-9(7-11(10)14-12)15-5-1-2-6-15/h1-7H,8H2,(H,13,14)/q+1.
What are the key properties of oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium?
oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium has a molecular weight of 244.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium is sourced from PubChem (CID 174285816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).