2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione

C14H15NO2S2 — CID 88930003

IUPAC2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione
SMILESO=C1c2cccc(S)c2C(=O)N1SC1CCCCC1
InChIInChI=1S/C14H15NO2S2/c16-13-10-7-4-8-11(18)12(10)14(17)15(13)19-9-5-2-1-3-6-9/h4,7-9,18H,1-3,5-6H2
InChIKeyMVPQGZFNAPBZGB-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.55
Rot. Bonds2

About 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione

2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione (PubChem CID 88930003) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione
PubChem CID88930003
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione
SMILESO=C1c2cccc(S)c2C(=O)N1SC1CCCCC1
InChIInChI=1S/C14H15NO2S2/c16-13-10-7-4-8-11(18)12(10)14(17)15(13)19-9-5-2-1-3-6-9/h4,7-9,18H,1-3,5-6H2
InChIKeyMVPQGZFNAPBZGB-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione?
The IUPAC name of 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione (CID 88930003) is 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione is O=C1c2cccc(S)c2C(=O)N1SC1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione?
The InChIKey is MVPQGZFNAPBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c16-13-10-7-4-8-11(18)12(10)14(17)15(13)19-9-5-2-1-3-6-9/h4,7-9,18H,1-3,5-6H2.
What are the key properties of 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione?
2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione has a molecular weight of 293.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione is sourced from PubChem (CID 88930003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).