6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole

C17H21ClN2S — CID 67915963

IUPAC6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole
SMILESCC(C)=CCCC(C)=CCSc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H21ClN2S/c1-12(2)5-4-6-13(3)9-10-21-17-19-15-8-7-14(18)11-16(15)20-17/h5,7-9,11H,4,6,10H2,1-3H3,(H,19,20)
InChIKeyZKXBYSHPEILJMO-UHFFFAOYSA-N
MW320.89 g/mol
LogP6.00
Rot. Bonds6

About 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole

6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole (PubChem CID 67915963) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole
PubChem CID67915963
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC Name6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole
SMILESCC(C)=CCCC(C)=CCSc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H21ClN2S/c1-12(2)5-4-6-13(3)9-10-21-17-19-15-8-7-14(18)11-16(15)20-17/h5,7-9,11H,4,6,10H2,1-3H3,(H,19,20)
InChIKeyZKXBYSHPEILJMO-UHFFFAOYSA-N
XLogP6.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.89
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 67916028
N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2096673
N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2618184
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2161102
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2650215
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 7246760
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 2651947
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 5134379
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2085290

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole?
The IUPAC name of 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole (CID 67915963) is 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole is CC(C)=CCCC(C)=CCSc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole?
The InChIKey is ZKXBYSHPEILJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-12(2)5-4-6-13(3)9-10-21-17-19-15-8-7-14(18)11-16(15)20-17/h5,7-9,11H,4,6,10H2,1-3H3,(H,19,20).
What are the key properties of 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole?
6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole has a molecular weight of 320.89 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,7-dimethylocta-2,6-dienylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 67915963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).