gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride

C12H10Cl3GdS — CID 174939574

IUPACgadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride
SMILESCC1C=c2ccc3c(c2S1)C=CC=3.[Cl-].[Cl-].[Cl-].[Gd+3]
InChIInChI=1S/C12H10S.3ClH.Gd/c1-8-7-10-6-5-9-3-2-4-11(9)12(10)13-8;;;;/h2-8H,1H3;3*1H;/q;;;;+3/p-3
InChIKeyULTDMFKRJURZBB-UHFFFAOYSA-K
MW449.89 g/mol
LogP-7.22
Rot. Bonds

About gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride

gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride (PubChem CID 174939574) has the molecular formula C12H10Cl3GdS and a molecular weight of 449.89 g/mol. Its IUPAC name is gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride.

Molecular Properties

Compound Namegadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride
PubChem CID174939574
Molecular FormulaC12H10Cl3GdS
Molecular Weight449.89 g/mol
Exact Mass448.88
IUPAC Namegadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride
SMILESCC1C=c2ccc3c(c2S1)C=CC=3.[Cl-].[Cl-].[Cl-].[Gd+3]
InChIInChI=1S/C12H10S.3ClH.Gd/c1-8-7-10-6-5-9-3-2-4-11(9)12(10)13-8;;;;/h2-8H,1H3;3*1H;/q;;;;+3/p-3
InChIKeyULTDMFKRJURZBB-UHFFFAOYSA-K
XLogP-7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 5-7.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride?
The IUPAC name of gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride (CID 174939574) is gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride.
What is the SMILES notation for gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride?
The canonical SMILES for gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride is CC1C=c2ccc3c(c2S1)C=CC=3.[Cl-].[Cl-].[Cl-].[Gd+3].
What is the InChIKey of gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride?
The InChIKey is ULTDMFKRJURZBB-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H10S.3ClH.Gd/c1-8-7-10-6-5-9-3-2-4-11(9)12(10)13-8;;;;/h2-8H,1H3;3*1H;/q;;;;+3/p-3.
What are the key properties of gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride?
gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride has a molecular weight of 449.89 g/mol, XLogP of -7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium(3+);2-methyl-2H-cyclopenta[g][1]benzothiole;trichloride is sourced from PubChem (CID 174939574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).