1-adamantyl(ethylsulfinyl)methanethione

C13H20OS2 — CID 102452533

IUPAC1-adamantyl(ethylsulfinyl)methanethione
SMILESCCS(=O)C(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS2/c1-2-16(14)12(15)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3
InChIKeyDWVRTRTUHGWSLA-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.30
Rot. Bonds2

About 1-adamantyl(ethylsulfinyl)methanethione

1-adamantyl(ethylsulfinyl)methanethione (PubChem CID 102452533) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 1-adamantyl(ethylsulfinyl)methanethione.

Molecular Properties

Compound Name1-adamantyl(ethylsulfinyl)methanethione
PubChem CID102452533
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC Name1-adamantyl(ethylsulfinyl)methanethione
SMILESCCS(=O)C(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS2/c1-2-16(14)12(15)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3
InChIKeyDWVRTRTUHGWSLA-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl(methylsulfinyl)methanone
CID 88597995
ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate
CID 164806578
1-(1-adamantyl)ethylidenezirconium(2+)
CID 87775004
1-(1-adamantyl)pentan-1-one
CID 526927
1-(1-adamantyl)-2-chloroethanone
CID 12824145
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
bis(1-adamantyl)methanimine
CID 87876115
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
N-[2-(dimethylamino)ethyl]adamantane-1-carboxamide
CID 3041449
N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide
CID 54787722

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(ethylsulfinyl)methanethione?
The IUPAC name of 1-adamantyl(ethylsulfinyl)methanethione (CID 102452533) is 1-adamantyl(ethylsulfinyl)methanethione.
What is the SMILES notation for 1-adamantyl(ethylsulfinyl)methanethione?
The canonical SMILES for 1-adamantyl(ethylsulfinyl)methanethione is CCS(=O)C(=S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl(ethylsulfinyl)methanethione?
The InChIKey is DWVRTRTUHGWSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c1-2-16(14)12(15)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3.
What are the key properties of 1-adamantyl(ethylsulfinyl)methanethione?
1-adamantyl(ethylsulfinyl)methanethione has a molecular weight of 256.44 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(ethylsulfinyl)methanethione is sourced from PubChem (CID 102452533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).