thianthren-5-ium perchlorate

C12H9ClO4S2 — CID 10958077

IUPACthianthren-5-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)Sc1ccccc1[SH+]2
InChIInChI=1S/C12H8S2.ClHO4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2-1(3,4)5/h1-8H;(H,2,3,4,5)
InChIKeyLBOYUCKBWDTQIK-UHFFFAOYSA-N
MW316.79 g/mol
LogP-1.37
Rot. Bonds

About thianthren-5-ium perchlorate

thianthren-5-ium perchlorate (PubChem CID 10958077) has the molecular formula C12H9ClO4S2 and a molecular weight of 316.79 g/mol. Its IUPAC name is thianthren-5-ium perchlorate.

Molecular Properties

Compound Namethianthren-5-ium perchlorate
PubChem CID10958077
Molecular FormulaC12H9ClO4S2
Molecular Weight316.79 g/mol
Exact Mass315.96
IUPAC Namethianthren-5-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)Sc1ccccc1[SH+]2
InChIInChI=1S/C12H8S2.ClHO4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2-1(3,4)5/h1-8H;(H,2,3,4,5)
InChIKeyLBOYUCKBWDTQIK-UHFFFAOYSA-N
XLogP-1.37
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 5-1.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thianthren-5-ium perchlorate?
The IUPAC name of thianthren-5-ium perchlorate (CID 10958077) is thianthren-5-ium perchlorate.
What is the SMILES notation for thianthren-5-ium perchlorate?
The canonical SMILES for thianthren-5-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)Sc1ccccc1[SH+]2.
What is the InChIKey of thianthren-5-ium perchlorate?
The InChIKey is LBOYUCKBWDTQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S2.ClHO4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2-1(3,4)5/h1-8H;(H,2,3,4,5).
What are the key properties of thianthren-5-ium perchlorate?
thianthren-5-ium perchlorate has a molecular weight of 316.79 g/mol, XLogP of -1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thianthren-5-ium perchlorate is sourced from PubChem (CID 10958077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).