1-adamantyl(dimethyl)sulfanium

C12H21S+ — CID 3913397

IUPAC1-adamantyl(dimethyl)sulfanium
SMILESC[S+](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H21S/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/q+1
InChIKeyTXXGWGNBQZFMBL-UHFFFAOYSA-N
MW197.37 g/mol
LogP2.83
Rot. Bonds1

About 1-adamantyl(dimethyl)sulfanium

1-adamantyl(dimethyl)sulfanium (PubChem CID 3913397) has the molecular formula C12H21S+ and a molecular weight of 197.37 g/mol. Its IUPAC name is 1-adamantyl(dimethyl)sulfanium.

Molecular Properties

Compound Name1-adamantyl(dimethyl)sulfanium
PubChem CID3913397
Molecular FormulaC12H21S+
Molecular Weight197.37 g/mol
Exact Mass197.14
IUPAC Name1-adamantyl(dimethyl)sulfanium
SMILESC[S+](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H21S/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/q+1
InChIKeyTXXGWGNBQZFMBL-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(dimethyl)sulfanium?
The IUPAC name of 1-adamantyl(dimethyl)sulfanium (CID 3913397) is 1-adamantyl(dimethyl)sulfanium.
What is the SMILES notation for 1-adamantyl(dimethyl)sulfanium?
The canonical SMILES for 1-adamantyl(dimethyl)sulfanium is C[S+](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl(dimethyl)sulfanium?
The InChIKey is TXXGWGNBQZFMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21S/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/q+1.
What are the key properties of 1-adamantyl(dimethyl)sulfanium?
1-adamantyl(dimethyl)sulfanium has a molecular weight of 197.37 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(dimethyl)sulfanium is sourced from PubChem (CID 3913397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).