3-anthracen-9-ylpropyl(diphenyl)sulfanium

C29H25S+ — CID 19782939

IUPAC3-anthracen-9-ylpropyl(diphenyl)sulfanium
SMILESc1ccc([S+](CCCc2c3ccccc3cc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C29H25S/c1-3-14-25(15-4-1)30(26-16-5-2-6-17-26)21-11-20-29-27-18-9-7-12-23(27)22-24-13-8-10-19-28(24)29/h1-10,12-19,22H,11,20-21H2/q+1
InChIKeyKHLNDOWNDDVJCE-UHFFFAOYSA-N
MW405.59 g/mol
LogP7.66
Rot. Bonds6

About 3-anthracen-9-ylpropyl(diphenyl)sulfanium

3-anthracen-9-ylpropyl(diphenyl)sulfanium (PubChem CID 19782939) has the molecular formula C29H25S+ and a molecular weight of 405.59 g/mol. Its IUPAC name is 3-anthracen-9-ylpropyl(diphenyl)sulfanium.

Molecular Properties

Compound Name3-anthracen-9-ylpropyl(diphenyl)sulfanium
PubChem CID19782939
Molecular FormulaC29H25S+
Molecular Weight405.59 g/mol
Exact Mass405.17
IUPAC Name3-anthracen-9-ylpropyl(diphenyl)sulfanium
SMILESc1ccc([S+](CCCc2c3ccccc3cc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C29H25S/c1-3-14-25(15-4-1)30(26-16-5-2-6-17-26)21-11-20-29-27-18-9-7-12-23(27)22-24-13-8-10-19-28(24)29/h1-10,12-19,22H,11,20-21H2/q+1
InChIKeyKHLNDOWNDDVJCE-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 57.66
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-ylpropyl(diphenyl)sulfanium?
The IUPAC name of 3-anthracen-9-ylpropyl(diphenyl)sulfanium (CID 19782939) is 3-anthracen-9-ylpropyl(diphenyl)sulfanium.
What is the SMILES notation for 3-anthracen-9-ylpropyl(diphenyl)sulfanium?
The canonical SMILES for 3-anthracen-9-ylpropyl(diphenyl)sulfanium is c1ccc([S+](CCCc2c3ccccc3cc3ccccc23)c2ccccc2)cc1.
What is the InChIKey of 3-anthracen-9-ylpropyl(diphenyl)sulfanium?
The InChIKey is KHLNDOWNDDVJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25S/c1-3-14-25(15-4-1)30(26-16-5-2-6-17-26)21-11-20-29-27-18-9-7-12-23(27)22-24-13-8-10-19-28(24)29/h1-10,12-19,22H,11,20-21H2/q+1.
What are the key properties of 3-anthracen-9-ylpropyl(diphenyl)sulfanium?
3-anthracen-9-ylpropyl(diphenyl)sulfanium has a molecular weight of 405.59 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-ylpropyl(diphenyl)sulfanium is sourced from PubChem (CID 19782939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).