[3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium

C26H21S+ — CID 176725833

IUPAC[3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium
SMILESC=C/C=C\c1cccc([S+](c2ccccc2)c2cccc3ccccc23)c1
InChIInChI=1S/C26H21S/c1-2-3-11-21-12-9-17-24(20-21)27(23-15-5-4-6-16-23)26-19-10-14-22-13-7-8-18-25(22)26/h2-20H,1H2/q+1/b11-3-
InChIKeyJNLUSSLVMVUXPH-JYOAFUTRSA-N
MW365.52 g/mol
LogP7.13
Rot. Bonds5

About [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium

[3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium (PubChem CID 176725833) has the molecular formula C26H21S+ and a molecular weight of 365.52 g/mol. Its IUPAC name is [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium.

Molecular Properties

Compound Name[3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium
PubChem CID176725833
Molecular FormulaC26H21S+
Molecular Weight365.52 g/mol
Exact Mass365.14
IUPAC Name[3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium
SMILESC=C/C=C\c1cccc([S+](c2ccccc2)c2cccc3ccccc23)c1
InChIInChI=1S/C26H21S/c1-2-3-11-21-12-9-17-24(20-21)27(23-15-5-4-6-16-23)26-19-10-14-22-13-7-8-18-25(22)26/h2-20H,1H2/q+1/b11-3-
InChIKeyJNLUSSLVMVUXPH-JYOAFUTRSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 57.13
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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Frequently Asked Questions

What is the IUPAC name of [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium?
The IUPAC name of [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium (CID 176725833) is [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium.
What is the SMILES notation for [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium?
The canonical SMILES for [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium is C=C/C=C\c1cccc([S+](c2ccccc2)c2cccc3ccccc23)c1.
What is the InChIKey of [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium?
The InChIKey is JNLUSSLVMVUXPH-JYOAFUTRSA-N. The full InChI is InChI=1S/C26H21S/c1-2-3-11-21-12-9-17-24(20-21)27(23-15-5-4-6-16-23)26-19-10-14-22-13-7-8-18-25(22)26/h2-20H,1H2/q+1/b11-3-.
What are the key properties of [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium?
[3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium has a molecular weight of 365.52 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1Z)-buta-1,3-dienyl]phenyl]-naphthalen-1-yl-phenylsulfanium is sourced from PubChem (CID 176725833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).