adamantane-2-thione

C10H14S — CID 3296738

IUPACadamantane-2-thione
SMILESS=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C10H14S/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2
InChIKeyNKTSSCWRJVACFR-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.81
Rot. Bonds

About adamantane-2-thione

adamantane-2-thione (PubChem CID 3296738) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is adamantane-2-thione.

Molecular Properties

Compound Nameadamantane-2-thione
PubChem CID3296738
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Nameadamantane-2-thione
SMILESS=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C10H14S/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2
InChIKeyNKTSSCWRJVACFR-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.81
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 adamantane-2-thione?
The IUPAC name of adamantane-2-thione (CID 3296738) is adamantane-2-thione.
What is the SMILES notation for adamantane-2-thione?
The canonical SMILES for adamantane-2-thione is S=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of adamantane-2-thione?
The InChIKey is NKTSSCWRJVACFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2.
What are the key properties of adamantane-2-thione?
adamantane-2-thione has a molecular weight of 166.29 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-2-thione is sourced from PubChem (CID 3296738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).