4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole

C12H16S2Se — CID 14928234

IUPAC4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole
SMILESCC(C)c1ccc(C(C)C)c2c1SS[Se]2
InChIInChI=1S/C12H16S2Se/c1-7(2)9-5-6-10(8(3)4)12-11(9)13-14-15-12/h5-8H,1-4H3
InChIKeyJGSHNSWWBZJKII-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.93
Rot. Bonds2

About 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole

4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole (PubChem CID 14928234) has the molecular formula C12H16S2Se and a molecular weight of 303.35 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole
PubChem CID14928234
Molecular FormulaC12H16S2Se
Molecular Weight303.35 g/mol
Exact Mass303.99
IUPAC Name4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole
SMILESCC(C)c1ccc(C(C)C)c2c1SS[Se]2
InChIInChI=1S/C12H16S2Se/c1-7(2)9-5-6-10(8(3)4)12-11(9)13-14-15-12/h5-8H,1-4H3
InChIKeyJGSHNSWWBZJKII-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole?
The IUPAC name of 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole (CID 14928234) is 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole.
What is the SMILES notation for 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole?
The canonical SMILES for 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole is CC(C)c1ccc(C(C)C)c2c1SS[Se]2.
What is the InChIKey of 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole?
The InChIKey is JGSHNSWWBZJKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S2Se/c1-7(2)9-5-6-10(8(3)4)12-11(9)13-14-15-12/h5-8H,1-4H3.
What are the key properties of 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole?
4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole has a molecular weight of 303.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-1,2,3-benzodithiaselenole is sourced from PubChem (CID 14928234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).