2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione

C12H10ClNO2S — CID 88805580

IUPAC2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC1CCC1Cl
InChIInChI=1S/C12H10ClNO2S/c13-9-5-6-10(9)17-14-11(15)7-3-1-2-4-8(7)12(14)16/h1-4,9-10H,5-6H2
InChIKeyCDPTXNJVLAZOJE-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.70
Rot. Bonds2

About 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione

2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione (PubChem CID 88805580) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione
PubChem CID88805580
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC1CCC1Cl
InChIInChI=1S/C12H10ClNO2S/c13-9-5-6-10(9)17-14-11(15)7-3-1-2-4-8(7)12(14)16/h1-4,9-10H,5-6H2
InChIKeyCDPTXNJVLAZOJE-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.70
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

Folpet
CID 8607
2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CID 28777
Chloromethylphthalimide
CID 87154
Fluorofolpet
CID 69755
Potassium phthalimide
CID 3356745
2-Phthalimidoethanethiol
CID 96248
N-Chlorophthalimide
CID 18997
N-(2-Chloroethyl)phthalimide
CID 234274
4-(1,3-Dioxoisoindolin-2-yl)butanoyl chloride
CID 594886
2-(benzylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 4116575
N-Iodophthalimide
CID 192981
2-(4-Chloro-butyl)-isoindole-1,3-dione
CID 594931

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione (CID 88805580) is 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1SC1CCC1Cl.
What is the InChIKey of 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione?
The InChIKey is CDPTXNJVLAZOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c13-9-5-6-10(9)17-14-11(15)7-3-1-2-4-8(7)12(14)16/h1-4,9-10H,5-6H2.
What are the key properties of 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione?
2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione has a molecular weight of 267.74 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorocyclobutyl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 88805580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).