cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium

C17H19S+ — CID 143609520

IUPACcyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium
SMILESC=C/C(=C\C)[S+](C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C17H19S/c1-3-15(4-2)18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h3-5,7-9,11-14H,1,6,10H2,2H3/q+1/b15-4+
InChIKeyNJGXKFLBJALHMX-SYZQJQIISA-N
MW255.41 g/mol
LogP4.99
Rot. Bonds4

About cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium

cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium (PubChem CID 143609520) has the molecular formula C17H19S+ and a molecular weight of 255.41 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium
PubChem CID143609520
Molecular FormulaC17H19S+
Molecular Weight255.41 g/mol
Exact Mass255.12
IUPAC Namecyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium
SMILESC=C/C(=C\C)[S+](C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C17H19S/c1-3-15(4-2)18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h3-5,7-9,11-14H,1,6,10H2,2H3/q+1/b15-4+
InChIKeyNJGXKFLBJALHMX-SYZQJQIISA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 54.99
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

N-cyclohexa-1,5-dien-1-yl-N-[(3E)-penta-1,3-dien-3-yl]aniline
CID 142973310
CID 159185044
CID 159185044
2-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,3-diene
CID 143984358
acetaldehyde;2-methylcyclohexa-1,3-diene
CID 144635088
butane;N-cyclohexa-1,5-dien-1-yl-N-[(3E)-hepta-1,3-dien-3-yl]aniline;ethane
CID 143893831
chloro-cyclohexa-1,5-dien-1-yl-phenylphosphane;ethane
CID 143889847
2-[(Z)-pent-2-en-3-yl]cyclohexa-1,3-diene
CID 145327169
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
1-cyclohexa-1,5-dien-1-yl-N-methyl-1-phenylmethanimine
CID 142890408
cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne
CID 142034802
(1Z)-1-cyclohexa-1,5-dien-1-yl-3-phenylbuta-1,3-dien-1-amine
CID 144995252
cyclohexa-1,5-dien-1-ylmethylbenzene;ethane
CID 143782404

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium (CID 143609520) is cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium is C=C/C(=C\C)[S+](C1=CCCC=C1)c1ccccc1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium?
The InChIKey is NJGXKFLBJALHMX-SYZQJQIISA-N. The full InChI is InChI=1S/C17H19S/c1-3-15(4-2)18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h3-5,7-9,11-14H,1,6,10H2,2H3/q+1/b15-4+.
What are the key properties of cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium?
cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium has a molecular weight of 255.41 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium is sourced from PubChem (CID 143609520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).