5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate

C17H17ClO4S2 — CID 11211314

IUPAC5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate
SMILESCC(C)=C(C)[S+]1c2ccccc2Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H17S2.ClHO4/c1-12(2)13(3)19-16-10-6-4-8-14(16)18-15-9-5-7-11-17(15)19;2-1(3,4)5/h4-11H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyRKUYUAZWKPQOLO-UHFFFAOYSA-M
MW384.91 g/mol
LogP0.75
Rot. Bonds1

About 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate

5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate (PubChem CID 11211314) has the molecular formula C17H17ClO4S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate.

Molecular Properties

Compound Name5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate
PubChem CID11211314
Molecular FormulaC17H17ClO4S2
Molecular Weight384.91 g/mol
Exact Mass384.03
IUPAC Name5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate
SMILESCC(C)=C(C)[S+]1c2ccccc2Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H17S2.ClHO4/c1-12(2)13(3)19-16-10-6-4-8-14(16)18-15-9-5-7-11-17(15)19;2-1(3,4)5/h4-11H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyRKUYUAZWKPQOLO-UHFFFAOYSA-M
XLogP0.75
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate?
The IUPAC name of 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate (CID 11211314) is 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate.
What is the SMILES notation for 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate?
The canonical SMILES for 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate is CC(C)=C(C)[S+]1c2ccccc2Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate?
The InChIKey is RKUYUAZWKPQOLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17S2.ClHO4/c1-12(2)13(3)19-16-10-6-4-8-14(16)18-15-9-5-7-11-17(15)19;2-1(3,4)5/h4-11H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate?
5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate has a molecular weight of 384.91 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-2-en-2-yl)thianthren-5-ium perchlorate is sourced from PubChem (CID 11211314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).