cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium

C13H21OS+ — CID 23535095

IUPACcyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium
SMILESC[S+](C1CCCCC1)C1CCC=CC1=O
InChIInChI=1S/C13H21OS/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h5,9,11,13H,2-4,6-8,10H2,1H3/q+1
InChIKeyYQFIPUCWLGYPHZ-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.85
Rot. Bonds2

About cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium

cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium (PubChem CID 23535095) has the molecular formula C13H21OS+ and a molecular weight of 225.38 g/mol. Its IUPAC name is cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium.

Molecular Properties

Compound Namecyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium
PubChem CID23535095
Molecular FormulaC13H21OS+
Molecular Weight225.38 g/mol
Exact Mass225.13
IUPAC Namecyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium
SMILESC[S+](C1CCCCC1)C1CCC=CC1=O
InChIInChI=1S/C13H21OS/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h5,9,11,13H,2-4,6-8,10H2,1H3/q+1
InChIKeyYQFIPUCWLGYPHZ-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.85
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-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium?
The IUPAC name of cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium (CID 23535095) is cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium.
What is the SMILES notation for cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium?
The canonical SMILES for cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium is C[S+](C1CCCCC1)C1CCC=CC1=O.
What is the InChIKey of cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium?
The InChIKey is YQFIPUCWLGYPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21OS/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h5,9,11,13H,2-4,6-8,10H2,1H3/q+1.
What are the key properties of cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium?
cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium has a molecular weight of 225.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(2-oxocyclohex-3-en-1-yl)sulfanium is sourced from PubChem (CID 23535095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).