2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C10H8Cl3F2NO2S — CID 21162406

IUPAC2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1SC(Cl)(Cl)C(F)(F)Cl
InChIInChI=1S/C10H8Cl3F2NO2S/c11-9(12,10(13,14)15)19-16-7(17)5-3-1-2-4-6(5)8(16)18/h1,3,5-6H,2,4H2
InChIKeyBOMWUICNTBDQAJ-UHFFFAOYSA-N
MW350.60 g/mol
LogP3.55
Rot. Bonds3

About 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 21162406) has the molecular formula C10H8Cl3F2NO2S and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID21162406
Molecular FormulaC10H8Cl3F2NO2S
Molecular Weight350.60 g/mol
Exact Mass348.93
IUPAC Name2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1SC(Cl)(Cl)C(F)(F)Cl
InChIInChI=1S/C10H8Cl3F2NO2S/c11-9(12,10(13,14)15)19-16-7(17)5-3-1-2-4-6(5)8(16)18/h1,3,5-6H,2,4H2
InChIKeyBOMWUICNTBDQAJ-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 53.55
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 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 21162406) is 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1C2C=CCCC2C(=O)N1SC(Cl)(Cl)C(F)(F)Cl.
What is the InChIKey of 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BOMWUICNTBDQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3F2NO2S/c11-9(12,10(13,14)15)19-16-7(17)5-3-1-2-4-6(5)8(16)18/h1,3,5-6H,2,4H2.
What are the key properties of 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 350.60 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2-trichloro-2,2-difluoroethyl)sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 21162406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).