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

C12H16SSe2 — CID 14928238

IUPAC4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole
SMILESCC(C)c1ccc(C(C)C)c2c1[Se]S[Se]2
InChIInChI=1S/C12H16SSe2/c1-7(2)9-5-6-10(8(3)4)12-11(9)14-13-15-12/h5-8H,1-4H3
InChIKeyXQTUMKJTFOIZEZ-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.17
Rot. Bonds2

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

4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole (PubChem CID 14928238) has the molecular formula C12H16SSe2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole
PubChem CID14928238
Molecular FormulaC12H16SSe2
Molecular Weight350.25 g/mol
Exact Mass351.93
IUPAC Name4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole
SMILESCC(C)c1ccc(C(C)C)c2c1[Se]S[Se]2
InChIInChI=1S/C12H16SSe2/c1-7(2)9-5-6-10(8(3)4)12-11(9)14-13-15-12/h5-8H,1-4H3
InChIKeyXQTUMKJTFOIZEZ-UHFFFAOYSA-N
XLogP2.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)-2,1,3-benzothiadiselenole?
The IUPAC name of 4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole (CID 14928238) is 4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole.
What is the SMILES notation for 4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole?
The canonical SMILES for 4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole is CC(C)c1ccc(C(C)C)c2c1[Se]S[Se]2.
What is the InChIKey of 4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole?
The InChIKey is XQTUMKJTFOIZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16SSe2/c1-7(2)9-5-6-10(8(3)4)12-11(9)14-13-15-12/h5-8H,1-4H3.
What are the key properties of 4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole?
4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole has a molecular weight of 350.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-2,1,3-benzothiadiselenole is sourced from PubChem (CID 14928238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).