2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C10H10Cl3NO2S — CID 101314973

IUPAC2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1SCC(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO2S/c11-10(12,13)5-17-14-8(15)6-3-1-2-4-7(6)9(14)16/h1-2,6-7H,3-5H2
InChIKeyYTUKLZSOURQPGR-UHFFFAOYSA-N
MW314.62 g/mol
LogP2.96
Rot. Bonds2

About 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 101314973) has the molecular formula C10H10Cl3NO2S and a molecular weight of 314.62 g/mol. Its IUPAC name is 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID101314973
Molecular FormulaC10H10Cl3NO2S
Molecular Weight314.62 g/mol
Exact Mass312.95
IUPAC Name2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1SCC(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO2S/c11-10(12,13)5-17-14-8(15)6-3-1-2-4-7(6)9(14)16/h1-2,6-7H,3-5H2
InChIKeyYTUKLZSOURQPGR-UHFFFAOYSA-N
XLogP2.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.62
LogP ≤ 52.96
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'}

Analyze 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

Captan
CID 8606
Captafol
CID 17038
cis-N-(1,1,2,2-Tetrachloroethylthio)-4-cyclohexene-1,2-dicarboximide
CID 16760159
N-Trichloromethylthio-cis-delta(sup 4)-cyclohexene-1,2-dicarboximide
CID 18594026
2-[(Trichloromethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro(4,4,5,6,7,7-2H6)-1H-isoindole-1,3-dione
CID 71314499
N-Trichloromethylthiotetrahydrophthalimide
CID 15277981
n-(1,1,2,2-Tetrachloroethylthio)tetrahydrophthalimide
CID 21584636
4-(Trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 23042337
2-(1,2-Dichloro-1,2,2-trifluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 21162405
2-(1,1,2-Trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 21162406
1,1,1,2,2-Pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 87826925
2-[Dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 88843536

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 101314973) is 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1SCC(Cl)(Cl)Cl.
What is the InChIKey of 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YTUKLZSOURQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NO2S/c11-10(12,13)5-17-14-8(15)6-3-1-2-4-7(6)9(14)16/h1-2,6-7H,3-5H2.
What are the key properties of 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 314.62 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 101314973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).