hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium

C13H23OS+ — CID 58718096

IUPAChexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium
SMILESCCCC(CC)[S+](C)C1C=CC(=O)CC1
InChIInChI=1S/C13H23OS/c1-4-6-12(5-2)15(3)13-9-7-11(14)8-10-13/h7,9,12-13H,4-6,8,10H2,1-3H3/q+1
InChIKeyOQPSJIJOMAXROG-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.10
Rot. Bonds5

About hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium

hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium (PubChem CID 58718096) has the molecular formula C13H23OS+ and a molecular weight of 227.39 g/mol. Its IUPAC name is hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium.

Molecular Properties

Compound Namehexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium
PubChem CID58718096
Molecular FormulaC13H23OS+
Molecular Weight227.39 g/mol
Exact Mass227.15
IUPAC Namehexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium
SMILESCCCC(CC)[S+](C)C1C=CC(=O)CC1
InChIInChI=1S/C13H23OS/c1-4-6-12(5-2)15(3)13-9-7-11(14)8-10-13/h7,9,12-13H,4-6,8,10H2,1-3H3/q+1
InChIKeyOQPSJIJOMAXROG-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.10
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 hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium?
The IUPAC name of hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium (CID 58718096) is hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium.
What is the SMILES notation for hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium?
The canonical SMILES for hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium is CCCC(CC)[S+](C)C1C=CC(=O)CC1.
What is the InChIKey of hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium?
The InChIKey is OQPSJIJOMAXROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23OS/c1-4-6-12(5-2)15(3)13-9-7-11(14)8-10-13/h7,9,12-13H,4-6,8,10H2,1-3H3/q+1.
What are the key properties of hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium?
hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium has a molecular weight of 227.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl-methyl-(4-oxocyclohex-2-en-1-yl)sulfanium is sourced from PubChem (CID 58718096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).