dioxotitanium;1,2-thiazolidine

C3H7NO2STi — CID 174753622

IUPACdioxotitanium;1,2-thiazolidine
SMILESC1CNSC1.O=[Ti]=O
InChIInChI=1S/C3H7NS.2O.Ti/c1-2-4-5-3-1;;;/h4H,1-3H2;;;
InChIKeyDGKPJFYWIDTMII-UHFFFAOYSA-N
MW169.03 g/mol
LogP0.39
Rot. Bonds

About dioxotitanium;1,2-thiazolidine

dioxotitanium;1,2-thiazolidine (PubChem CID 174753622) has the molecular formula C3H7NO2STi and a molecular weight of 169.03 g/mol. Its IUPAC name is dioxotitanium;1,2-thiazolidine.

Molecular Properties

Compound Namedioxotitanium;1,2-thiazolidine
PubChem CID174753622
Molecular FormulaC3H7NO2STi
Molecular Weight169.03 g/mol
Exact Mass168.97
IUPAC Namedioxotitanium;1,2-thiazolidine
SMILESC1CNSC1.O=[Ti]=O
InChIInChI=1S/C3H7NS.2O.Ti/c1-2-4-5-3-1;;;/h4H,1-3H2;;;
InChIKeyDGKPJFYWIDTMII-UHFFFAOYSA-N
XLogP0.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.03
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioxotitanium;1,2-thiazolidine?
The IUPAC name of dioxotitanium;1,2-thiazolidine (CID 174753622) is dioxotitanium;1,2-thiazolidine.
What is the SMILES notation for dioxotitanium;1,2-thiazolidine?
The canonical SMILES for dioxotitanium;1,2-thiazolidine is C1CNSC1.O=[Ti]=O.
What is the InChIKey of dioxotitanium;1,2-thiazolidine?
The InChIKey is DGKPJFYWIDTMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NS.2O.Ti/c1-2-4-5-3-1;;;/h4H,1-3H2;;;.
What are the key properties of dioxotitanium;1,2-thiazolidine?
dioxotitanium;1,2-thiazolidine has a molecular weight of 169.03 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioxotitanium;1,2-thiazolidine is sourced from PubChem (CID 174753622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).