tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium

C12H23OS+ — CID 18547579

IUPACtert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium
SMILESC[S+](CC(=O)C1CCCC1)C(C)(C)C
InChIInChI=1S/C12H23OS/c1-12(2,3)14(4)9-11(13)10-7-5-6-8-10/h10H,5-9H2,1-4H3/q+1
InChIKeyPRTNHYBVKUQHQY-UHFFFAOYSA-N
MW215.38 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium

tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium (PubChem CID 18547579) has the molecular formula C12H23OS+ and a molecular weight of 215.38 g/mol. Its IUPAC name is tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium.

Molecular Properties

Compound Nametert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium
PubChem CID18547579
Molecular FormulaC12H23OS+
Molecular Weight215.38 g/mol
Exact Mass215.15
IUPAC Nametert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium
SMILESC[S+](CC(=O)C1CCCC1)C(C)(C)C
InChIInChI=1S/C12H23OS/c1-12(2,3)14(4)9-11(13)10-7-5-6-8-10/h10H,5-9H2,1-4H3/q+1
InChIKeyPRTNHYBVKUQHQY-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.38
LogP ≤ 52.79
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 tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium?
The IUPAC name of tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium (CID 18547579) is tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium.
What is the SMILES notation for tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium?
The canonical SMILES for tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium is C[S+](CC(=O)C1CCCC1)C(C)(C)C.
What is the InChIKey of tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium?
The InChIKey is PRTNHYBVKUQHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23OS/c1-12(2,3)14(4)9-11(13)10-7-5-6-8-10/h10H,5-9H2,1-4H3/q+1.
What are the key properties of tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium?
tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium has a molecular weight of 215.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium is sourced from PubChem (CID 18547579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).