cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium

C13H17S+ — CID 143896668

IUPACcyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium
SMILESC=C/C=C\C(=C)[S+](C)C1=CC=CCC1
InChIInChI=1S/C13H17S/c1-4-5-9-12(2)14(3)13-10-7-6-8-11-13/h4-7,9-10H,1-2,8,11H2,3H3/q+1/b9-5-
InChIKeyVYCFGQXQODBEPH-UITAMQMPSA-N
MW205.35 g/mol
LogP3.72
Rot. Bonds4

About cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium

cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium (PubChem CID 143896668) has the molecular formula C13H17S+ and a molecular weight of 205.35 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium
PubChem CID143896668
Molecular FormulaC13H17S+
Molecular Weight205.35 g/mol
Exact Mass205.10
IUPAC Namecyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium
SMILESC=C/C=C\C(=C)[S+](C)C1=CC=CCC1
InChIInChI=1S/C13H17S/c1-4-5-9-12(2)14(3)13-10-7-6-8-11-13/h4-7,9-10H,1-2,8,11H2,3H3/q+1/b9-5-
InChIKeyVYCFGQXQODBEPH-UITAMQMPSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Pentylthiapyran
CID 526620
2,6-ditert-butyl-2H-thiopyran
CID 12513623
(Z)-7-methylsulfanyl-hept-3-ene
CID 13527978
(E)-1-methylsulfanylhept-3-ene
CID 14024901
6-ethyl-2H-thiopyran
CID 19737637
1-Propenylpropylsulphide
CID 53869957
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-Fluoro-1-methylsulfanylcyclohexa-1,3-diene
CID 138465314
1-Ethylsulfanyl-4-fluorocyclohexa-1,3-diene
CID 144390204
5-Fluoro-5-methylsulfanylcyclohexa-1,3-diene
CID 154420391
3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine
CID 170063910
2-butyl-2H-thiapyran
CID 527051

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium?
The IUPAC name of cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium (CID 143896668) is cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium is C=C/C=C\C(=C)[S+](C)C1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium?
The InChIKey is VYCFGQXQODBEPH-UITAMQMPSA-N. The full InChI is InChI=1S/C13H17S/c1-4-5-9-12(2)14(3)13-10-7-6-8-11-13/h4-7,9-10H,1-2,8,11H2,3H3/q+1/b9-5-.
What are the key properties of cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium?
cyclohexa-1,3-dien-1-yl-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium has a molecular weight of 205.35 g/mol, XLogP of 3.72, 4 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-[(3Z)-hexa-1,3,5-trien-2-yl]-methylsulfanium is sourced from PubChem (CID 143896668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).