(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate

C16H16Cl2O8S2 — CID 11363417

IUPAC(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate
SMILESC[C@H]1[C@H](C)[S+]2c3ccccc3[S+]1c1ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16S2.2ClHO4/c1-11-12(2)18-15-9-5-3-7-13(15)17(11)14-8-4-6-10-16(14)18;2*2-1(3,4)5/h3-12H,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2/t11-,12-,17?,18?;;/m0../s1
InChIKeyBHZJFQHKLPGBLH-XYNPWTRASA-L
MW471.34 g/mol
LogP-5.65
Rot. Bonds

About (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate

(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate (PubChem CID 11363417) has the molecular formula C16H16Cl2O8S2 and a molecular weight of 471.34 g/mol. Its IUPAC name is (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate.

Molecular Properties

Compound Name(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate
PubChem CID11363417
Molecular FormulaC16H16Cl2O8S2
Molecular Weight471.34 g/mol
Exact Mass469.97
IUPAC Name(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate
SMILESC[C@H]1[C@H](C)[S+]2c3ccccc3[S+]1c1ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16S2.2ClHO4/c1-11-12(2)18-15-9-5-3-7-13(15)17(11)14-8-4-6-10-16(14)18;2*2-1(3,4)5/h3-12H,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2/t11-,12-,17?,18?;;/m0../s1
InChIKeyBHZJFQHKLPGBLH-XYNPWTRASA-L
XLogP-5.65
TPSA184.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 5-5.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate?
The IUPAC name of (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate (CID 11363417) is (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate.
What is the SMILES notation for (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate?
The canonical SMILES for (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate is C[C@H]1[C@H](C)[S+]2c3ccccc3[S+]1c1ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate?
The InChIKey is BHZJFQHKLPGBLH-XYNPWTRASA-L. The full InChI is InChI=1S/C16H16S2.2ClHO4/c1-11-12(2)18-15-9-5-3-7-13(15)17(11)14-8-4-6-10-16(14)18;2*2-1(3,4)5/h3-12H,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2/t11-,12-,17?,18?;;/m0../s1.
What are the key properties of (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate?
(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate has a molecular weight of 471.34 g/mol, XLogP of -5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate is sourced from PubChem (CID 11363417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).