1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole

C15H12N4O4S — CID 71328428

IUPAC1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O4S/c1-2-15-16-11-5-3-4-6-12(11)17(15)24-14-8-7-10(18(20)21)9-13(14)19(22)23/h3-9H,2H2,1H3
InChIKeyNKJBEIDEASLXDT-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.97
Rot. Bonds5

About 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole

1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole (PubChem CID 71328428) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole
PubChem CID71328428
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O4S/c1-2-15-16-11-5-3-4-6-12(11)17(15)24-14-8-7-10(18(20)21)9-13(14)19(22)23/h3-9H,2H2,1H3
InChIKeyNKJBEIDEASLXDT-UHFFFAOYSA-N
XLogP3.97
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole?
The IUPAC name of 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole (CID 71328428) is 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole is CCc1nc2ccccc2n1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole?
The InChIKey is NKJBEIDEASLXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-2-15-16-11-5-3-4-6-12(11)17(15)24-14-8-7-10(18(20)21)9-13(14)19(22)23/h3-9H,2H2,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole?
1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole has a molecular weight of 344.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole is sourced from PubChem (CID 71328428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).