cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium

C13H14IS+ — CID 143626804

IUPACcyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium
SMILESIC[S+](C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C13H14IS/c14-11-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-5,7-9H,6,10-11H2/q+1
InChIKeyUYAMGXZBTRYZGD-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.29
Rot. Bonds3

About cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium

cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium (PubChem CID 143626804) has the molecular formula C13H14IS+ and a molecular weight of 329.23 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium
PubChem CID143626804
Molecular FormulaC13H14IS+
Molecular Weight329.23 g/mol
Exact Mass328.99
IUPAC Namecyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium
SMILESIC[S+](C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C13H14IS/c14-11-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-5,7-9H,6,10-11H2/q+1
InChIKeyUYAMGXZBTRYZGD-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium
CID 163681831
cyclohexa-1,3-dien-1-yl(phenyl)silane
CID 154538324
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
cyclohexa-1,3-dien-1-yloxybenzene
CID 19734973
carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
CID 134899552
2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide
CID 142152565
dichloro-cyclohexa-1,3-dien-1-yl-phenylsilane
CID 90322017
diphenylsulfoniomethyl(diphenyl)sulfanium
CID 87578426
benzyl-di(cyclohexa-1,3-dien-1-yl)-sulfanylidene-λ5-phosphane
CID 143068600
1-iodocyclohexa-1,3-diene
CID 527549
N-cyclohexa-1,3-dien-1-yl-N-methylaniline
CID 90128279
cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane
CID 91345920

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium?
The IUPAC name of cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium (CID 143626804) is cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium is IC[S+](C1=CC=CCC1)c1ccccc1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium?
The InChIKey is UYAMGXZBTRYZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IS/c14-11-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-5,7-9H,6,10-11H2/q+1.
What are the key properties of cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium?
cyclohexa-1,3-dien-1-yl-(iodomethyl)-phenylsulfanium has a molecular weight of 329.23 g/mol, XLogP of 4.29, 3 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-(iodomethyl)-phenylsulfanium is sourced from PubChem (CID 143626804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).