2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate

C21H17ClO4S — CID 3049741

IUPAC2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)CCc1cc3c([s+]c1-2)-c1ccccc1CC3
InChIInChI=1S/C21H17S.ClHO4/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;2-1(3,4)5/h1-8,13H,9-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyIGZSGTYVDMCEOL-UHFFFAOYSA-M
MW400.88 g/mol
LogP0.80
Rot. Bonds

About 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate

2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate (PubChem CID 3049741) has the molecular formula C21H17ClO4S and a molecular weight of 400.88 g/mol. Its IUPAC name is 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate.

Molecular Properties

Compound Name2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate
PubChem CID3049741
Molecular FormulaC21H17ClO4S
Molecular Weight400.88 g/mol
Exact Mass400.05
IUPAC Name2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)CCc1cc3c([s+]c1-2)-c1ccccc1CC3
InChIInChI=1S/C21H17S.ClHO4/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;2-1(3,4)5/h1-8,13H,9-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyIGZSGTYVDMCEOL-UHFFFAOYSA-M
XLogP0.80
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate?
The IUPAC name of 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate (CID 3049741) is 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate.
What is the SMILES notation for 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate?
The canonical SMILES for 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)CCc1cc3c([s+]c1-2)-c1ccccc1CC3.
What is the InChIKey of 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate?
The InChIKey is IGZSGTYVDMCEOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17S.ClHO4/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;2-1(3,4)5/h1-8,13H,9-12H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate?
2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate has a molecular weight of 400.88 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene perchlorate is sourced from PubChem (CID 3049741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).