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

C19H23OS+ — CID 143759528

IUPACcyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium
SMILESCOC1=CC=C([S+](C2=CCCC=C2)C2=CC=CCC2)CC1
InChIInChI=1S/C19H23OS/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2,4,6,8,10-12,14H,3,5,7,9,13,15H2,1H3/q+1
InChIKeyGBVSPYJFAADKFQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.28
Rot. Bonds4

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

cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium (PubChem CID 143759528) has the molecular formula C19H23OS+ and a molecular weight of 299.46 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium
PubChem CID143759528
Molecular FormulaC19H23OS+
Molecular Weight299.46 g/mol
Exact Mass299.15
IUPAC Namecyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium
SMILESCOC1=CC=C([S+](C2=CCCC=C2)C2=CC=CCC2)CC1
InChIInChI=1S/C19H23OS/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2,4,6,8,10-12,14H,3,5,7,9,13,15H2,1H3/q+1
InChIKeyGBVSPYJFAADKFQ-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-Methoxycyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123297929
2-Hexylsulfanyl-1-methoxycyclohexa-1,3-diene
CID 138723631
Cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-iodooxycyclohexa-1,3-dien-1-yl)sulfanium
CID 143799393
1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene
CID 146424210
4-(4-Methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol
CID 146774906

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium?
The IUPAC name of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium (CID 143759528) is cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-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-methoxycyclohexa-1,3-dien-1-yl)sulfanium?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium is COC1=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-methoxycyclohexa-1,3-dien-1-yl)sulfanium?
The InChIKey is GBVSPYJFAADKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23OS/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2,4,6,8,10-12,14H,3,5,7,9,13,15H2,1H3/q+1.
What are the key properties of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium?
cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium has a molecular weight of 299.46 g/mol, XLogP of 5.28, 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-methoxycyclohexa-1,3-dien-1-yl)sulfanium is sourced from PubChem (CID 143759528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).