cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium

C19H19S+ — CID 163681831

IUPACcyclohepta-1,3-dien-1-yl(diphenyl)sulfanium
SMILESC1=CCCCC([S+](c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C19H19S/c1-2-6-12-17(11-5-1)20(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h1,3-5,7-11,13-16H,2,6,12H2/q+1
InChIKeyJLLWEVZBWFKIDY-UHFFFAOYSA-N
MW279.43 g/mol
LogP5.35
Rot. Bonds3

About cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium

cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium (PubChem CID 163681831) has the molecular formula C19H19S+ and a molecular weight of 279.43 g/mol. Its IUPAC name is cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium.

Molecular Properties

Compound Namecyclohepta-1,3-dien-1-yl(diphenyl)sulfanium
PubChem CID163681831
Molecular FormulaC19H19S+
Molecular Weight279.43 g/mol
Exact Mass279.12
IUPAC Namecyclohepta-1,3-dien-1-yl(diphenyl)sulfanium
SMILESC1=CCCCC([S+](c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C19H19S/c1-2-6-12-17(11-5-1)20(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h1,3-5,7-11,13-16H,2,6,12H2/q+1
InChIKeyJLLWEVZBWFKIDY-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.35
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

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CID 143626804
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
cyclohexa-1,3-dien-1-yloxybenzene
CID 19734973
cyclohexa-1,3-dien-1-yl(phenyl)silane
CID 154538324
carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
CID 134899552
1-propan-2-ylcyclohepta-1,3-diene
CID 20800715
1-cyclodeca-1,3-dien-1-ylcyclodeca-1,3-diene
CID 54521470
(7E)-6,9,10,11-tetrahydro-5H-benzo[9]annulene
CID 102598891
dichloro-cyclohexa-1,3-dien-1-yl-phenylsilane
CID 90322017
1-methylcyclopenta-1,3-diene;1-methylcyclopentene;toluene
CID 158476538
N-cyclohexa-1,3-dien-1-yl-N-methylaniline
CID 90128279
(4-formylphenyl)-diphenylsulfanium
CID 23558419

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium?
The IUPAC name of cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium (CID 163681831) is cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium.
What is the SMILES notation for cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium?
The canonical SMILES for cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium is C1=CCCCC([S+](c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium?
The InChIKey is JLLWEVZBWFKIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19S/c1-2-6-12-17(11-5-1)20(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h1,3-5,7-11,13-16H,2,6,12H2/q+1.
What are the key properties of cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium?
cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium has a molecular weight of 279.43 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3-dien-1-yl(diphenyl)sulfanium is sourced from PubChem (CID 163681831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).