cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium

C18H20IOS+ — CID 143799393

IUPACcyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium
SMILESIOC1=CC=C([S+](C2=CCCC=C2)C2=CC=CCC2)CC1
InChIInChI=1S/C18H20IOS/c19-20-15-11-13-18(14-12-15)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3,5,7,9-11,13H,2,4,6,8,12,14H2/q+1
InChIKeyNGQYVNHFJPMDIX-UHFFFAOYSA-N
MW411.33 g/mol
LogP6.00
Rot. Bonds4

About cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium

cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium (PubChem CID 143799393) has the molecular formula C18H20IOS+ and a molecular weight of 411.33 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium
PubChem CID143799393
Molecular FormulaC18H20IOS+
Molecular Weight411.33 g/mol
Exact Mass411.03
IUPAC Namecyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium
SMILESIOC1=CC=C([S+](C2=CCCC=C2)C2=CC=CCC2)CC1
InChIInChI=1S/C18H20IOS/c19-20-15-11-13-18(14-12-15)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3,5,7,9-11,13H,2,4,6,8,12,14H2/q+1
InChIKeyNGQYVNHFJPMDIX-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium
CID 143759528
cyclohexa-2,4-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium
CID 144391128

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium?
The IUPAC name of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium (CID 143799393) is cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium is IOC1=CC=C([S+](C2=CCCC=C2)C2=CC=CCC2)CC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium?
The InChIKey is NGQYVNHFJPMDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IOS/c19-20-15-11-13-18(14-12-15)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3,5,7,9-11,13H,2,4,6,8,12,14H2/q+1.
What are the key properties of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium?
cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium has a molecular weight of 411.33 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium is sourced from PubChem (CID 143799393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).