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

C20H17Cl4NO2S — CID 87816158

IUPACnaphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl.c1ccc2ccccc2c1
InChIInChI=1S/C10H9Cl4NO2S.C10H8/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17;1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6,9H,3-4H2;1-8H
InChIKeySPPMMYRZKVFFAU-UHFFFAOYSA-N
MW477.24 g/mol
LogP6.36
Rot. Bonds3

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

naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 87816158) has the molecular formula C20H17Cl4NO2S and a molecular weight of 477.24 g/mol. Its IUPAC name is naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Namenaphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID87816158
Molecular FormulaC20H17Cl4NO2S
Molecular Weight477.24 g/mol
Exact Mass474.97
IUPAC Namenaphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl.c1ccc2ccccc2c1
InChIInChI=1S/C10H9Cl4NO2S.C10H8/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17;1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6,9H,3-4H2;1-8H
InChIKeySPPMMYRZKVFFAU-UHFFFAOYSA-N
XLogP6.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.24
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 87816158) is naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for naphthalene;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.c1ccc2ccccc2c1.
What is the InChIKey of naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SPPMMYRZKVFFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl4NO2S.C10H8/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17;1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6,9H,3-4H2;1-8H.
What are the key properties of naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 477.24 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 87816158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).