cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium

C14H25OS+ — CID 18547431

IUPACcyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium
SMILESC[S+](CC(=O)C1CCCC1)C1CCCCC1
InChIInChI=1S/C14H25OS/c1-16(13-9-3-2-4-10-13)11-14(15)12-7-5-6-8-12/h12-13H,2-11H2,1H3/q+1
InChIKeyGAXZJZAVULMLER-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.33
Rot. Bonds4

About cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium

cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium (PubChem CID 18547431) has the molecular formula C14H25OS+ and a molecular weight of 241.42 g/mol. Its IUPAC name is cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium.

Molecular Properties

Compound Namecyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium
PubChem CID18547431
Molecular FormulaC14H25OS+
Molecular Weight241.42 g/mol
Exact Mass241.16
IUPAC Namecyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium
SMILESC[S+](CC(=O)C1CCCC1)C1CCCCC1
InChIInChI=1S/C14H25OS/c1-16(13-9-3-2-4-10-13)11-14(15)12-7-5-6-8-12/h12-13H,2-11H2,1H3/q+1
InChIKeyGAXZJZAVULMLER-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium?
The IUPAC name of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium (CID 18547431) is cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium.
What is the SMILES notation for cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium?
The canonical SMILES for cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium is C[S+](CC(=O)C1CCCC1)C1CCCCC1.
What is the InChIKey of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium?
The InChIKey is GAXZJZAVULMLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25OS/c1-16(13-9-3-2-4-10-13)11-14(15)12-7-5-6-8-12/h12-13H,2-11H2,1H3/q+1.
What are the key properties of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium?
cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium has a molecular weight of 241.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium is sourced from PubChem (CID 18547431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).