tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol

C16H16S2 — CID 102405582

IUPACtricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol
SMILESSc1cc2ccc1CCc1ccc(cc1S)CC2
InChIInChI=1S/C16H16S2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10,17-18H,1-2,7-8H2
InChIKeyYXTHMULDLZOTKP-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.15
Rot. Bonds

About tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol

tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol (PubChem CID 102405582) has the molecular formula C16H16S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol.

Molecular Properties

Compound Nametricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol
PubChem CID102405582
Molecular FormulaC16H16S2
Molecular Weight272.44 g/mol
Exact Mass272.07
IUPAC Nametricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol
SMILESSc1cc2ccc1CCc1ccc(cc1S)CC2
InChIInChI=1S/C16H16S2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10,17-18H,1-2,7-8H2
InChIKeyYXTHMULDLZOTKP-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol?
The IUPAC name of tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol (CID 102405582) is tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol.
What is the SMILES notation for tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol?
The canonical SMILES for tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol is Sc1cc2ccc1CCc1ccc(cc1S)CC2.
What is the InChIKey of tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol?
The InChIKey is YXTHMULDLZOTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10,17-18H,1-2,7-8H2.
What are the key properties of tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol?
tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol has a molecular weight of 272.44 g/mol, XLogP of 4.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dithiol is sourced from PubChem (CID 102405582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).