[2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium

C10H17OS+ — CID 23535018

IUPAC[2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium
SMILESC[S+](C)CC(=O)C1=CCCCC1
InChIInChI=1S/C10H17OS/c1-12(2)8-10(11)9-6-4-3-5-7-9/h6H,3-5,7-8H2,1-2H3/q+1
InChIKeyDYHZYEVWFVGDJJ-UHFFFAOYSA-N
MW185.31 g/mol
LogP1.93
Rot. Bonds3

About [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium

[2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium (PubChem CID 23535018) has the molecular formula C10H17OS+ and a molecular weight of 185.31 g/mol. Its IUPAC name is [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium.

Molecular Properties

Compound Name[2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium
PubChem CID23535018
Molecular FormulaC10H17OS+
Molecular Weight185.31 g/mol
Exact Mass185.10
IUPAC Name[2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium
SMILESC[S+](C)CC(=O)C1=CCCCC1
InChIInChI=1S/C10H17OS/c1-12(2)8-10(11)9-6-4-3-5-7-9/h6H,3-5,7-8H2,1-2H3/q+1
InChIKeyDYHZYEVWFVGDJJ-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 51.93
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 [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium?
The IUPAC name of [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium (CID 23535018) is [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium.
What is the SMILES notation for [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium?
The canonical SMILES for [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium is C[S+](C)CC(=O)C1=CCCCC1.
What is the InChIKey of [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium?
The InChIKey is DYHZYEVWFVGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17OS/c1-12(2)8-10(11)9-6-4-3-5-7-9/h6H,3-5,7-8H2,1-2H3/q+1.
What are the key properties of [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium?
[2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium has a molecular weight of 185.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium is sourced from PubChem (CID 23535018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).