(3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C9H8Cl3NO2S — CID 18594026

IUPAC(3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyLDVVMCZRFWMZSG-OLQVQODUSA-N
MW300.59 g/mol
LogP2.91
Rot. Bonds1

About (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 18594026) has the molecular formula C9H8Cl3NO2S and a molecular weight of 300.59 g/mol. Its IUPAC name is (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID18594026
Molecular FormulaC9H8Cl3NO2S
Molecular Weight300.59 g/mol
Exact Mass298.93
IUPAC Name(3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyLDVVMCZRFWMZSG-OLQVQODUSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 52.91
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 (3aS,7aR)-2-(trichloromethylsulfanyl)-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
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
1h-isoindole-1,3(2h)-dione, 3a,4,7,7a-tetrahydro-, sodium salt
CID 13187235
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
2-[Dichloro(fluoromethyl)-lambda4-sulfanyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 88843538

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 18594026) is (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1SC(Cl)(Cl)Cl.
What is the InChIKey of (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LDVVMCZRFWMZSG-OLQVQODUSA-N. The full InChI is InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+.
What are the key properties of (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 300.59 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 18594026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).