benzenethiol;dioxotitanium

C6H6O2STi — CID 174468726

IUPACbenzenethiol;dioxotitanium
SMILESO=[Ti]=O.Sc1ccccc1
InChIInChI=1S/C6H6S.2O.Ti/c7-6-4-2-1-3-5-6;;;/h1-5,7H;;;
InChIKeyDGYFBULBCOWFQN-UHFFFAOYSA-N
MW190.05 g/mol
LogP1.74
Rot. Bonds

About benzenethiol;dioxotitanium

benzenethiol;dioxotitanium (PubChem CID 174468726) has the molecular formula C6H6O2STi and a molecular weight of 190.05 g/mol. Its IUPAC name is benzenethiol;dioxotitanium.

Molecular Properties

Compound Namebenzenethiol;dioxotitanium
PubChem CID174468726
Molecular FormulaC6H6O2STi
Molecular Weight190.05 g/mol
Exact Mass189.96
IUPAC Namebenzenethiol;dioxotitanium
SMILESO=[Ti]=O.Sc1ccccc1
InChIInChI=1S/C6H6S.2O.Ti/c7-6-4-2-1-3-5-6;;;/h1-5,7H;;;
InChIKeyDGYFBULBCOWFQN-UHFFFAOYSA-N
XLogP1.74
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.05
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzenethiol;dioxotitanium?
The IUPAC name of benzenethiol;dioxotitanium (CID 174468726) is benzenethiol;dioxotitanium.
What is the SMILES notation for benzenethiol;dioxotitanium?
The canonical SMILES for benzenethiol;dioxotitanium is O=[Ti]=O.Sc1ccccc1.
What is the InChIKey of benzenethiol;dioxotitanium?
The InChIKey is DGYFBULBCOWFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.2O.Ti/c7-6-4-2-1-3-5-6;;;/h1-5,7H;;;.
What are the key properties of benzenethiol;dioxotitanium?
benzenethiol;dioxotitanium has a molecular weight of 190.05 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;dioxotitanium is sourced from PubChem (CID 174468726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).