bis(oxygen(2-));9H-thioxanthene;titanium(4+)

C13H10O2STi — CID 158702616

IUPACbis(oxygen(2-));9H-thioxanthene;titanium(4+)
SMILES[O-2].[O-2].[Ti+4].c1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C13H10S.2O.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;;;/h1-8H,9H2;;;/q;2*-2;+4
InChIKeyWDSTZNAVXMMWSW-UHFFFAOYSA-N
MW278.16 g/mol
LogP3.50
Rot. Bonds

About bis(oxygen(2-));9H-thioxanthene;titanium(4+)

bis(oxygen(2-));9H-thioxanthene;titanium(4+) (PubChem CID 158702616) has the molecular formula C13H10O2STi and a molecular weight of 278.16 g/mol. Its IUPAC name is bis(oxygen(2-));9H-thioxanthene;titanium(4+).

Molecular Properties

Compound Namebis(oxygen(2-));9H-thioxanthene;titanium(4+)
PubChem CID158702616
Molecular FormulaC13H10O2STi
Molecular Weight278.16 g/mol
Exact Mass277.99
IUPAC Namebis(oxygen(2-));9H-thioxanthene;titanium(4+)
SMILES[O-2].[O-2].[Ti+4].c1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C13H10S.2O.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;;;/h1-8H,9H2;;;/q;2*-2;+4
InChIKeyWDSTZNAVXMMWSW-UHFFFAOYSA-N
XLogP3.50
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bis(oxygen(2-));9H-thioxanthene;titanium(4+)?
The IUPAC name of bis(oxygen(2-));9H-thioxanthene;titanium(4+) (CID 158702616) is bis(oxygen(2-));9H-thioxanthene;titanium(4+).
What is the SMILES notation for bis(oxygen(2-));9H-thioxanthene;titanium(4+)?
The canonical SMILES for bis(oxygen(2-));9H-thioxanthene;titanium(4+) is [O-2].[O-2].[Ti+4].c1ccc2c(c1)Cc1ccccc1S2.
What is the InChIKey of bis(oxygen(2-));9H-thioxanthene;titanium(4+)?
The InChIKey is WDSTZNAVXMMWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S.2O.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;;;/h1-8H,9H2;;;/q;2*-2;+4.
What are the key properties of bis(oxygen(2-));9H-thioxanthene;titanium(4+)?
bis(oxygen(2-));9H-thioxanthene;titanium(4+) has a molecular weight of 278.16 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxygen(2-));9H-thioxanthene;titanium(4+) is sourced from PubChem (CID 158702616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).