1-adamantyl(methylselanyl)methanethione

C12H18SSe — CID 102312026

IUPAC1-adamantyl(methylselanyl)methanethione
SMILESC[Se]C(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18SSe/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeySSISBNKZDCFHPN-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.28
Rot. Bonds2

About 1-adamantyl(methylselanyl)methanethione

1-adamantyl(methylselanyl)methanethione (PubChem CID 102312026) has the molecular formula C12H18SSe and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-adamantyl(methylselanyl)methanethione.

Molecular Properties

Compound Name1-adamantyl(methylselanyl)methanethione
PubChem CID102312026
Molecular FormulaC12H18SSe
Molecular Weight273.30 g/mol
Exact Mass274.03
IUPAC Name1-adamantyl(methylselanyl)methanethione
SMILESC[Se]C(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18SSe/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeySSISBNKZDCFHPN-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(methylselanyl)methanethione?
The IUPAC name of 1-adamantyl(methylselanyl)methanethione (CID 102312026) is 1-adamantyl(methylselanyl)methanethione.
What is the SMILES notation for 1-adamantyl(methylselanyl)methanethione?
The canonical SMILES for 1-adamantyl(methylselanyl)methanethione is C[Se]C(=S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl(methylselanyl)methanethione?
The InChIKey is SSISBNKZDCFHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18SSe/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3.
What are the key properties of 1-adamantyl(methylselanyl)methanethione?
1-adamantyl(methylselanyl)methanethione has a molecular weight of 273.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(methylselanyl)methanethione is sourced from PubChem (CID 102312026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).