2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione

C11H8Cl2FNO2S — CID 139633572

IUPAC2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SCCC(F)(Cl)Cl
InChIInChI=1S/C11H8Cl2FNO2S/c12-11(13,14)5-6-18-15-9(16)7-3-1-2-4-8(7)10(15)17/h1-4H,5-6H2
InChIKeyRYFHIEBBERZYHG-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.42
Rot. Bonds4

About 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione

2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione (PubChem CID 139633572) has the molecular formula C11H8Cl2FNO2S and a molecular weight of 308.16 g/mol. Its IUPAC name is 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione
PubChem CID139633572
Molecular FormulaC11H8Cl2FNO2S
Molecular Weight308.16 g/mol
Exact Mass306.96
IUPAC Name2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SCCC(F)(Cl)Cl
InChIInChI=1S/C11H8Cl2FNO2S/c12-11(13,14)5-6-18-15-9(16)7-3-1-2-4-8(7)10(15)17/h1-4H,5-6H2
InChIKeyRYFHIEBBERZYHG-UHFFFAOYSA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.42
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-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate
CID 88805721
N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
CID 555050
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
2-phenacylsulfanylisoindole-1,3-dione
CID 10935370
2-(propyldisulfanyl)isoindole-1,3-dione
CID 12761629
2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione
CID 139651000
2-(4-methylheptan-4-yl)isoindole-1,3-dione
CID 163719982
zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione
CID 88629174
N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118958949
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-[3,3,3-trifluoro-2-phenyl-2-(trifluoromethyl)propyl]isoindole-1,3-dione
CID 87759453

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione (CID 139633572) is 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1SCCC(F)(Cl)Cl.
What is the InChIKey of 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione?
The InChIKey is RYFHIEBBERZYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FNO2S/c12-11(13,14)5-6-18-15-9(16)7-3-1-2-4-8(7)10(15)17/h1-4H,5-6H2.
What are the key properties of 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione?
2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione has a molecular weight of 308.16 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 139633572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).