1-adamantyl(dibutyl)sulfanium

C18H33S+ — CID 59999965

IUPAC1-adamantyl(dibutyl)sulfanium
SMILESCCCC[S+](CCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H33S/c1-3-5-7-19(8-6-4-2)18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,3-14H2,1-2H3/q+1
InChIKeyYBQNUUCKGVMPPH-UHFFFAOYSA-N
MW281.53 g/mol
LogP5.17
Rot. Bonds7

About 1-adamantyl(dibutyl)sulfanium

1-adamantyl(dibutyl)sulfanium (PubChem CID 59999965) has the molecular formula C18H33S+ and a molecular weight of 281.53 g/mol. Its IUPAC name is 1-adamantyl(dibutyl)sulfanium.

Molecular Properties

Compound Name1-adamantyl(dibutyl)sulfanium
PubChem CID59999965
Molecular FormulaC18H33S+
Molecular Weight281.53 g/mol
Exact Mass281.23
IUPAC Name1-adamantyl(dibutyl)sulfanium
SMILESCCCC[S+](CCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H33S/c1-3-5-7-19(8-6-4-2)18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,3-14H2,1-2H3/q+1
InChIKeyYBQNUUCKGVMPPH-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-adamantyl(dibutyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Methylthio)adamantane
CID 12386069
1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
Adamantylsulfide
CID 10913699
Methyl adamantyl sulfide
CID 12011607
1-Methyl-2 thiaadamantane
CID 74407407
1-Butylsulfinyladamantane
CID 85861930
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
CID 134927825
1-Adamantyl-ethyl-methylsulfanium tetrafluoroborate
CID 134928996
Dimethyl(tricyclo[3.3.1.1~3,7~]decan-1-yl)sulfanium iodide
CID 24195641
1-(Butylsulfanyl)adamantane
CID 14942034
2-Butylsulfanyladamantane
CID 101801095
1-Adamantyl(dimethyl)sulfanium
CID 3913397

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(dibutyl)sulfanium?
The IUPAC name of 1-adamantyl(dibutyl)sulfanium (CID 59999965) is 1-adamantyl(dibutyl)sulfanium.
What is the SMILES notation for 1-adamantyl(dibutyl)sulfanium?
The canonical SMILES for 1-adamantyl(dibutyl)sulfanium is CCCC[S+](CCCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl(dibutyl)sulfanium?
The InChIKey is YBQNUUCKGVMPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33S/c1-3-5-7-19(8-6-4-2)18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,3-14H2,1-2H3/q+1.
What are the key properties of 1-adamantyl(dibutyl)sulfanium?
1-adamantyl(dibutyl)sulfanium has a molecular weight of 281.53 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(dibutyl)sulfanium is sourced from PubChem (CID 59999965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).