[3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium

C26H29S+ — CID 144560935

IUPAC[3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium
SMILESC/C=C\Cc1cccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H29S/c1-5-6-11-21-12-10-15-25(20-21)27(23-13-8-7-9-14-23)24-18-16-22(17-19-24)26(2,3)4/h5-10,12-20H,11H2,1-4H3/q+1/b6-5-
InChIKeyZWUHMOYWKQQZAD-WAYWQWQTSA-N
MW373.59 g/mol
LogP7.20
Rot. Bonds5

About [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium

[3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium (PubChem CID 144560935) has the molecular formula C26H29S+ and a molecular weight of 373.59 g/mol. Its IUPAC name is [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name[3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium
PubChem CID144560935
Molecular FormulaC26H29S+
Molecular Weight373.59 g/mol
Exact Mass373.20
IUPAC Name[3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium
SMILESC/C=C\Cc1cccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H29S/c1-5-6-11-21-12-10-15-25(20-21)27(23-13-8-7-9-14-23)24-18-16-22(17-19-24)26(2,3)4/h5-10,12-20H,11H2,1-4H3/q+1/b6-5-
InChIKeyZWUHMOYWKQQZAD-WAYWQWQTSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.59
LogP ≤ 57.20
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium?
The IUPAC name of [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium (CID 144560935) is [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium.
What is the SMILES notation for [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium?
The canonical SMILES for [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium is C/C=C\Cc1cccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium?
The InChIKey is ZWUHMOYWKQQZAD-WAYWQWQTSA-N. The full InChI is InChI=1S/C26H29S/c1-5-6-11-21-12-10-15-25(20-21)27(23-13-8-7-9-14-23)24-18-16-22(17-19-24)26(2,3)4/h5-10,12-20H,11H2,1-4H3/q+1/b6-5-.
What are the key properties of [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium?
[3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium has a molecular weight of 373.59 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-but-2-enyl]phenyl]-(4-tert-butylphenyl)-phenylsulfanium is sourced from PubChem (CID 144560935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).