2-cyclohexylsulfanylisoindole-1,3-dione;sulfane

C14H17NO2S2 — CID 88930002

IUPAC2-cyclohexylsulfanylisoindole-1,3-dione;sulfane
SMILESO=C1c2ccccc2C(=O)N1SC1CCCCC1.S
InChIInChI=1S/C14H15NO2S.H2S/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;1H2
InChIKeyQFOWRFRMLYGOQN-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.38
Rot. Bonds2

About 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane

2-cyclohexylsulfanylisoindole-1,3-dione;sulfane (PubChem CID 88930002) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane.

Molecular Properties

Compound Name2-cyclohexylsulfanylisoindole-1,3-dione;sulfane
PubChem CID88930002
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name2-cyclohexylsulfanylisoindole-1,3-dione;sulfane
SMILESO=C1c2ccccc2C(=O)N1SC1CCCCC1.S
InChIInChI=1S/C14H15NO2S.H2S/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;1H2
InChIKeyQFOWRFRMLYGOQN-UHFFFAOYSA-N
XLogP3.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane?
The IUPAC name of 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane (CID 88930002) is 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane.
What is the SMILES notation for 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane?
The canonical SMILES for 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane is O=C1c2ccccc2C(=O)N1SC1CCCCC1.S.
What is the InChIKey of 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane?
The InChIKey is QFOWRFRMLYGOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S.H2S/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;1H2.
What are the key properties of 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane?
2-cyclohexylsulfanylisoindole-1,3-dione;sulfane has a molecular weight of 295.43 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanylisoindole-1,3-dione;sulfane is sourced from PubChem (CID 88930002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).