1-(1-adamantyl)-2,2-dimethylpropane-1-thione

C15H24S — CID 11770477

IUPAC1-(1-adamantyl)-2,2-dimethylpropane-1-thione
SMILESCC(C)(C)C(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24S/c1-14(2,3)13(16)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3
InChIKeyJUAJUFQMHBKKAP-UHFFFAOYSA-N
MW236.42 g/mol
LogP4.62
Rot. Bonds1

About 1-(1-adamantyl)-2,2-dimethylpropane-1-thione

1-(1-adamantyl)-2,2-dimethylpropane-1-thione (PubChem CID 11770477) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-2,2-dimethylpropane-1-thione.

Molecular Properties

Compound Name1-(1-adamantyl)-2,2-dimethylpropane-1-thione
PubChem CID11770477
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name1-(1-adamantyl)-2,2-dimethylpropane-1-thione
SMILESCC(C)(C)C(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24S/c1-14(2,3)13(16)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3
InChIKeyJUAJUFQMHBKKAP-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2,2-dimethylpropane-1-thione?
The IUPAC name of 1-(1-adamantyl)-2,2-dimethylpropane-1-thione (CID 11770477) is 1-(1-adamantyl)-2,2-dimethylpropane-1-thione.
What is the SMILES notation for 1-(1-adamantyl)-2,2-dimethylpropane-1-thione?
The canonical SMILES for 1-(1-adamantyl)-2,2-dimethylpropane-1-thione is CC(C)(C)C(=S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2,2-dimethylpropane-1-thione?
The InChIKey is JUAJUFQMHBKKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-14(2,3)13(16)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2,2-dimethylpropane-1-thione?
1-(1-adamantyl)-2,2-dimethylpropane-1-thione has a molecular weight of 236.42 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2,2-dimethylpropane-1-thione is sourced from PubChem (CID 11770477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).