cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium

C8H13S+ — CID 19033852

IUPACcyclohexa-1,3-dien-1-yl(dimethyl)sulfanium
SMILESC[S+](C)C1=CC=CCC1
InChIInChI=1S/C8H13S/c1-9(2)8-6-4-3-5-7-8/h3-4,6H,5,7H2,1-2H3/q+1
InChIKeyWPRWGLGYWYLQAJ-UHFFFAOYSA-N
MW141.26 g/mol
LogP2.10
Rot. Bonds1

About cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium

cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium (PubChem CID 19033852) has the molecular formula C8H13S+ and a molecular weight of 141.26 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl(dimethyl)sulfanium
PubChem CID19033852
Molecular FormulaC8H13S+
Molecular Weight141.26 g/mol
Exact Mass141.07
IUPAC Namecyclohexa-1,3-dien-1-yl(dimethyl)sulfanium
SMILESC[S+](C)C1=CC=CCC1
InChIInChI=1S/C8H13S/c1-9(2)8-6-4-3-5-7-8/h3-4,6H,5,7H2,1-2H3/q+1
InChIKeyWPRWGLGYWYLQAJ-UHFFFAOYSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 52.10
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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Related Compounds

2-methyl-(2H)-thiapyran
CID 527054
2-Pentylthiapyran
CID 526620
2-(Methylsulfanyl)cyclohepta-2,4,6-triene-1-thione
CID 2762530
(Z)-7-methylsulfanyl-hept-3-ene
CID 13527978
(E)-1-methylsulfanylhept-3-ene
CID 14024901
Dithiopyrylmethane
CID 14420634
6-ethyl-2H-thiopyran
CID 19737637
Bithiapyranylidene
CID 68503553
2-Ethyl-1-methylthiophen-1-ium
CID 138976345
1-(Fluoromethylsulfanyl)cyclohexa-1,3-diene
CID 17802282
1-Fluoro-4-methylsulfanylcyclohexa-1,3-diene
CID 23220243
3,5-Difluoro-1-methylsulfanylcyclohexa-1,3-diene
CID 123259260

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium?
The IUPAC name of cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium (CID 19033852) is cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium?
The canonical SMILES for cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium is C[S+](C)C1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium?
The InChIKey is WPRWGLGYWYLQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13S/c1-9(2)8-6-4-3-5-7-8/h3-4,6H,5,7H2,1-2H3/q+1.
What are the key properties of cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium?
cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium has a molecular weight of 141.26 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl(dimethyl)sulfanium is sourced from PubChem (CID 19033852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).