2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione

C10H6Cl3NO2S — CID 139651000

IUPAC2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC(Cl)C(Cl)Cl
InChIInChI=1S/C10H6Cl3NO2S/c11-7(12)8(13)17-14-9(15)5-3-1-2-4-6(5)10(14)16/h1-4,7-8H
InChIKeyGYUJFMUOHZHWCK-UHFFFAOYSA-N
MW310.59 g/mol
LogP3.30
Rot. Bonds3

About 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione

2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione (PubChem CID 139651000) has the molecular formula C10H6Cl3NO2S and a molecular weight of 310.59 g/mol. Its IUPAC name is 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione
PubChem CID139651000
Molecular FormulaC10H6Cl3NO2S
Molecular Weight310.59 g/mol
Exact Mass308.92
IUPAC Name2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC(Cl)C(Cl)Cl
InChIInChI=1S/C10H6Cl3NO2S/c11-7(12)8(13)17-14-9(15)5-3-1-2-4-6(5)10(14)16/h1-4,7-8H
InChIKeyGYUJFMUOHZHWCK-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.59
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)sulfanylisoindole-1,3-dione
CID 164576199
2-(propyldisulfanyl)isoindole-1,3-dione
CID 12761629
2-(dipropylamino)sulfanylisoindole-1,3-dione
CID 21441522
2-phenacylsulfanylisoindole-1,3-dione
CID 10935370
potassium;2-chloroisoindole-1,3-dione;hydride
CID 175533491
2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione
CID 88805580
2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione
CID 102022116
2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione
CID 139633572
2-hydroxyisoindole-1,3-dione
CID 66775726
CID 58635188
CID 58635188
CID 58970820
CID 58970820
2-deuteriooxyisoindole-1,3-dione
CID 146169877

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione?
The IUPAC name of 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione (CID 139651000) is 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione?
The canonical SMILES for 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1SC(Cl)C(Cl)Cl.
What is the InChIKey of 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione?
The InChIKey is GYUJFMUOHZHWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3NO2S/c11-7(12)8(13)17-14-9(15)5-3-1-2-4-6(5)10(14)16/h1-4,7-8H.
What are the key properties of 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione?
2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione has a molecular weight of 310.59 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 139651000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).