cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium

C8H11S+ — CID 163522331

IUPACcyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium
SMILESC[S+](C)C1C=C=C=CC1
InChIInChI=1S/C8H11S/c1-9(2)8-6-4-3-5-7-8/h4,7-8H,6H2,1-2H3/q+1
InChIKeyDLWVGSFRWJSGTC-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.50
Rot. Bonds1

About cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium

cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium (PubChem CID 163522331) has the molecular formula C8H11S+ and a molecular weight of 139.24 g/mol. Its IUPAC name is cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium.

Molecular Properties

Compound Namecyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium
PubChem CID163522331
Molecular FormulaC8H11S+
Molecular Weight139.24 g/mol
Exact Mass139.06
IUPAC Namecyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium
SMILESC[S+](C)C1C=C=C=CC1
InChIInChI=1S/C8H11S/c1-9(2)8-6-4-3-5-7-8/h4,7-8H,6H2,1-2H3/q+1
InChIKeyDLWVGSFRWJSGTC-UHFFFAOYSA-N
XLogP1.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium?
The IUPAC name of cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium (CID 163522331) is cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium.
What is the SMILES notation for cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium?
The canonical SMILES for cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium is C[S+](C)C1C=C=C=CC1.
What is the InChIKey of cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium?
The InChIKey is DLWVGSFRWJSGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11S/c1-9(2)8-6-4-3-5-7-8/h4,7-8H,6H2,1-2H3/q+1.
What are the key properties of cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium?
cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium has a molecular weight of 139.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,3,4-trien-1-yl(dimethyl)sulfanium is sourced from PubChem (CID 163522331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).