1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole

C17H16N2O2S2 — CID 4642224

IUPAC1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole
SMILESC=CCSc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O2S2/c1-3-12-22-17-18-15-6-4-5-7-16(15)19(17)23(20,21)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3
InChIKeyJBNJMOHTEBRTJV-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.86
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole

1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole (PubChem CID 4642224) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole
PubChem CID4642224
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole
SMILESC=CCSc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O2S2/c1-3-12-22-17-18-15-6-4-5-7-16(15)19(17)23(20,21)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3
InChIKeyJBNJMOHTEBRTJV-UHFFFAOYSA-N
XLogP3.86
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide
CID 4302126
2-(2,2-diphenylethenyl)-1-(4-methylphenyl)sulfonylbenzimidazole
CID 122223410
2-[1-(3,5-dimethylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 134817030
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
3-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-N-ethylpropanamide
CID 992142
ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
CID 6616633
1-benzyl-2-prop-2-enylsulfanylbenzimidazole
CID 46731894
1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole
CID 155531033
1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole
CID 22200660
1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole
CID 3342614
N-phenyl-N-prop-2-enyl-2-(1-thiophen-2-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 23851158
(4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone
CID 4228084

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole (CID 4642224) is 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole is C=CCSc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole?
The InChIKey is JBNJMOHTEBRTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-3-12-22-17-18-15-6-4-5-7-16(15)19(17)23(20,21)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole?
1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole has a molecular weight of 344.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole is sourced from PubChem (CID 4642224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).