2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione

C14H15NO2S — CID 28777

IUPAC2-cyclohexylsulfanylisoindole-1,3-dione
SMILESC1CCC(CC1)SN2C(=O)C3=CC=CC=C3C2=O
InChIInChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
InChIKeyUEZWYKZHXASYJN-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.70
Rot. Bonds2

About 2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione

2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione (PubChem CID 28777) has the molecular formula C14H15NO2S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-cyclohexylsulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
PubChem CID28777
Molecular FormulaC14H15NO2S
Molecular Weight261.34 g/mol
Exact Mass261.08
IUPAC Name2-cyclohexylsulfanylisoindole-1,3-dione
SMILESC1CCC(CC1)SN2C(=O)C3=CC=CC=C3C2=O
InChIInChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
InChIKeyUEZWYKZHXASYJN-UHFFFAOYSA-N
XLogP2.70
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity328

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phosmet
CID 12901
Folpet
CID 8607
Phthalimide
CID 6809
N-Methylphthalimide
CID 11074
N-Hydroxyphthalimide
CID 10665
Ditalimfos
CID 21207
Isopropylphthalimide
CID 67535
N-(hydroxymethyl)phthalimide
CID 8354
N-Butylphthalimide
CID 73812
Chloromethylphthalimide
CID 87154
N-Ethylphthalimide
CID 21120
N-Carbethoxyphthalimide
CID 31187

Frequently Asked Questions

What is the IUPAC name of 2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione?
The IUPAC name of 2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione (CID 28777) is 2-cyclohexylsulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione?
The canonical SMILES for 2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione is C1CCC(CC1)SN2C(=O)C3=CC=CC=C3C2=O.
What is the InChIKey of 2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione?
The InChIKey is UEZWYKZHXASYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2.
What are the key properties of 2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione?
2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione has a molecular weight of 261.34 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-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione is sourced from PubChem (CID 28777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).