2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole

C16H15N3O2S — CID 692710

IUPAC2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole
SMILESCCSc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O2S/c1-2-22-16-17-14-8-3-4-9-15(14)18(16)11-12-6-5-7-13(10-12)19(20)21/h3-10H,2,11H2,1H3
InChIKeyNODDDZXWVWZZRD-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.10
Rot. Bonds5

About 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole

2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole (PubChem CID 692710) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole
PubChem CID692710
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole
SMILESCCSc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O2S/c1-2-22-16-17-14-8-3-4-9-15(14)18(16)11-12-6-5-7-13(10-12)19(20)21/h3-10H,2,11H2,1H3
InChIKeyNODDDZXWVWZZRD-UHFFFAOYSA-N
XLogP4.10
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[(1-Benzyl-1H-benzimidazol-2-yl)thio]-propanoic acid
CID 776881
1,3-Dimethyl-2-(4-nitro-phenyl)-3H-benzoimidazol-1-ium, iodide
CID 44659765
1-benzyl-1H-benzimidazole-2-sulfonic acid
CID 2772580
9-Methyl-3-phenyl-2H-1-thia-4,4a-diaza-9-azonia-fluorene
CID 11958752
5-nitro-1-(2-phenylethyl)-1H-benzimidazole
CID 1251032
1H-Benzimidazole, 1-methyl-2-(4-nitrophenyl)-
CID 774862
[2-(Benzylthio)-1H-benzimidazol-1-yl]acetic acid
CID 810847
methyl [2-(benzylsulfanyl)-1H-benzimidazol-1-yl]acetate
CID 3849497
3-(1-Methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
CID 647114
(1-Benzyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 747916
1,3-dibenzyl-2-methyl-6-nitro-1H-3,1-benzimidazol-3-ium chloride
CID 2841408
1,3-dimethyl-2-(3-nitrophenyl)-1H-3,1-benzimidazol-3-ium chloride
CID 2867198

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole?
The IUPAC name of 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole (CID 692710) is 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole.
What is the SMILES notation for 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole?
The canonical SMILES for 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole is CCSc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole?
The InChIKey is NODDDZXWVWZZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-22-16-17-14-8-3-4-9-15(14)18(16)11-12-6-5-7-13(10-12)19(20)21/h3-10H,2,11H2,1H3.
What are the key properties of 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole?
2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole has a molecular weight of 313.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[(3-nitrophenyl)methyl]benzimidazole is sourced from PubChem (CID 692710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).