bis(1-adamantyl)methanethione

C21H30S — CID 6432680

IUPACbis(1-adamantyl)methanethione
SMILESS=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30S/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyPRGACUHWUBEYRP-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.79
Rot. Bonds2

About bis(1-adamantyl)methanethione

bis(1-adamantyl)methanethione (PubChem CID 6432680) has the molecular formula C21H30S and a molecular weight of 314.54 g/mol. Its IUPAC name is bis(1-adamantyl)methanethione.

Molecular Properties

Compound Namebis(1-adamantyl)methanethione
PubChem CID6432680
Molecular FormulaC21H30S
Molecular Weight314.54 g/mol
Exact Mass314.21
IUPAC Namebis(1-adamantyl)methanethione
SMILESS=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30S/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyPRGACUHWUBEYRP-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.79
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 bis(1-adamantyl)methanethione?
The IUPAC name of bis(1-adamantyl)methanethione (CID 6432680) is bis(1-adamantyl)methanethione.
What is the SMILES notation for bis(1-adamantyl)methanethione?
The canonical SMILES for bis(1-adamantyl)methanethione is S=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(1-adamantyl)methanethione?
The InChIKey is PRGACUHWUBEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30S/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2.
What are the key properties of bis(1-adamantyl)methanethione?
bis(1-adamantyl)methanethione has a molecular weight of 314.54 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)methanethione is sourced from PubChem (CID 6432680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).