benzenethiolate;titanium(4+)

C24H20S4Ti — CID 162211786

IUPACbenzenethiolate;titanium(4+)
SMILES[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[Ti+4]
InChIInChI=1S/4C6H6S.Ti/c4*7-6-4-2-1-3-5-6;/h4*1-5,7H;/q;;;;+4/p-4
InChIKeyZSXZVFXMQKPOSD-UHFFFAOYSA-J
MW484.56 g/mol
LogP6.37
Rot. Bonds

About benzenethiolate;titanium(4+)

benzenethiolate;titanium(4+) (PubChem CID 162211786) has the molecular formula C24H20S4Ti and a molecular weight of 484.56 g/mol. Its IUPAC name is benzenethiolate;titanium(4+).

Molecular Properties

Compound Namebenzenethiolate;titanium(4+)
PubChem CID162211786
Molecular FormulaC24H20S4Ti
Molecular Weight484.56 g/mol
Exact Mass483.99
IUPAC Namebenzenethiolate;titanium(4+)
SMILES[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[Ti+4]
InChIInChI=1S/4C6H6S.Ti/c4*7-6-4-2-1-3-5-6;/h4*1-5,7H;/q;;;;+4/p-4
InChIKeyZSXZVFXMQKPOSD-UHFFFAOYSA-J
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenethiolate;titanium(4+)?
The IUPAC name of benzenethiolate;titanium(4+) (CID 162211786) is benzenethiolate;titanium(4+).
What is the SMILES notation for benzenethiolate;titanium(4+)?
The canonical SMILES for benzenethiolate;titanium(4+) is [S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[Ti+4].
What is the InChIKey of benzenethiolate;titanium(4+)?
The InChIKey is ZSXZVFXMQKPOSD-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H6S.Ti/c4*7-6-4-2-1-3-5-6;/h4*1-5,7H;/q;;;;+4/p-4.
What are the key properties of benzenethiolate;titanium(4+)?
benzenethiolate;titanium(4+) has a molecular weight of 484.56 g/mol, XLogP of 6.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiolate;titanium(4+) is sourced from PubChem (CID 162211786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).