4-(4-anthracen-9-ylphenyl)butane-2-thiol

C24H22S — CID 57300743

IUPAC4-(4-anthracen-9-ylphenyl)butane-2-thiol
SMILESCC(S)CCc1ccc(-c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C24H22S/c1-17(25)10-11-18-12-14-19(15-13-18)24-22-8-4-2-6-20(22)16-21-7-3-5-9-23(21)24/h2-9,12-17,25H,10-11H2,1H3
InChIKeyVNGDWCDGQZRRTG-UHFFFAOYSA-N
MW342.51 g/mol
LogP6.91
Rot. Bonds4

About 4-(4-anthracen-9-ylphenyl)butane-2-thiol

4-(4-anthracen-9-ylphenyl)butane-2-thiol (PubChem CID 57300743) has the molecular formula C24H22S and a molecular weight of 342.51 g/mol. Its IUPAC name is 4-(4-anthracen-9-ylphenyl)butane-2-thiol.

Molecular Properties

Compound Name4-(4-anthracen-9-ylphenyl)butane-2-thiol
PubChem CID57300743
Molecular FormulaC24H22S
Molecular Weight342.51 g/mol
Exact Mass342.14
IUPAC Name4-(4-anthracen-9-ylphenyl)butane-2-thiol
SMILESCC(S)CCc1ccc(-c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C24H22S/c1-17(25)10-11-18-12-14-19(15-13-18)24-22-8-4-2-6-20(22)16-21-7-3-5-9-23(21)24/h2-9,12-17,25H,10-11H2,1H3
InChIKeyVNGDWCDGQZRRTG-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(4-anthracen-9-ylphenyl)butane-2-thiol 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 4-(4-anthracen-9-ylphenyl)butane-2-thiol?
The IUPAC name of 4-(4-anthracen-9-ylphenyl)butane-2-thiol (CID 57300743) is 4-(4-anthracen-9-ylphenyl)butane-2-thiol.
What is the SMILES notation for 4-(4-anthracen-9-ylphenyl)butane-2-thiol?
The canonical SMILES for 4-(4-anthracen-9-ylphenyl)butane-2-thiol is CC(S)CCc1ccc(-c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 4-(4-anthracen-9-ylphenyl)butane-2-thiol?
The InChIKey is VNGDWCDGQZRRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22S/c1-17(25)10-11-18-12-14-19(15-13-18)24-22-8-4-2-6-20(22)16-21-7-3-5-9-23(21)24/h2-9,12-17,25H,10-11H2,1H3.
What are the key properties of 4-(4-anthracen-9-ylphenyl)butane-2-thiol?
4-(4-anthracen-9-ylphenyl)butane-2-thiol has a molecular weight of 342.51 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anthracen-9-ylphenyl)butane-2-thiol is sourced from PubChem (CID 57300743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).