1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H15Cl4N3O2S — CID 87925420

IUPAC1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl.c1ccc2[nH]cnc2c1
InChIInChI=1S/C10H9Cl4NO2S.C7H6N2/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17;1-2-4-7-6(3-1)8-5-9-7/h1-2,5-6,9H,3-4H2;1-5H,(H,8,9)
InChIKeyCUGSSFSAAJRGRJ-UHFFFAOYSA-N
MW467.21 g/mol
LogP5.08
Rot. Bonds3

About 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 87925420) has the molecular formula C17H15Cl4N3O2S and a molecular weight of 467.21 g/mol. Its IUPAC name is 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID87925420
Molecular FormulaC17H15Cl4N3O2S
Molecular Weight467.21 g/mol
Exact Mass464.96
IUPAC Name1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl.c1ccc2[nH]cnc2c1
InChIInChI=1S/C10H9Cl4NO2S.C7H6N2/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17;1-2-4-7-6(3-1)8-5-9-7/h1-2,5-6,9H,3-4H2;1-5H,(H,8,9)
InChIKeyCUGSSFSAAJRGRJ-UHFFFAOYSA-N
XLogP5.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.21
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 87925420) is 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CUGSSFSAAJRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl4NO2S.C7H6N2/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17;1-2-4-7-6(3-1)8-5-9-7/h1-2,5-6,9H,3-4H2;1-5H,(H,8,9).
What are the key properties of 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 467.21 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 87925420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).