2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C9H8Cl2FNO2S — CID 88843536

IUPAC2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1SC(F)(Cl)Cl
InChIInChI=1S/C9H8Cl2FNO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1,3,5-6H,2,4H2
InChIKeyJTCFTLWGFKNZCX-UHFFFAOYSA-N
MW284.14 g/mol
LogP2.64
Rot. Bonds2

About 2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 88843536) has the molecular formula C9H8Cl2FNO2S and a molecular weight of 284.14 g/mol. Its IUPAC name is 2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID88843536
Molecular FormulaC9H8Cl2FNO2S
Molecular Weight284.14 g/mol
Exact Mass282.96
IUPAC Name2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1SC(F)(Cl)Cl
InChIInChI=1S/C9H8Cl2FNO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1,3,5-6H,2,4H2
InChIKeyJTCFTLWGFKNZCX-UHFFFAOYSA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.64
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-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 88843536) is 2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1C2C=CCCC2C(=O)N1SC(F)(Cl)Cl.
What is the InChIKey of 2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JTCFTLWGFKNZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FNO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1,3,5-6H,2,4H2.
What are the key properties of 2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 284.14 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro(fluoro)methyl]sulfanyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 88843536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).