tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol

C17H18S2 — CID 102172596

IUPACtricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol
SMILESSc1ccc2c(c1)CCCCCc1cc(S)ccc1-2
InChIInChI=1S/C17H18S2/c18-14-6-8-16-12(10-14)4-2-1-3-5-13-11-15(19)7-9-17(13)16/h6-11,18-19H,1-5H2
InChIKeyLYHJNLBPJLHOGW-UHFFFAOYSA-N
MW286.47 g/mol
LogP5.20
Rot. Bonds

About tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol

tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol (PubChem CID 102172596) has the molecular formula C17H18S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol.

Molecular Properties

Compound Nametricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol
PubChem CID102172596
Molecular FormulaC17H18S2
Molecular Weight286.47 g/mol
Exact Mass286.08
IUPAC Nametricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol
SMILESSc1ccc2c(c1)CCCCCc1cc(S)ccc1-2
InChIInChI=1S/C17H18S2/c18-14-6-8-16-12(10-14)4-2-1-3-5-13-11-15(19)7-9-17(13)16/h6-11,18-19H,1-5H2
InChIKeyLYHJNLBPJLHOGW-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol?
The IUPAC name of tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol (CID 102172596) is tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol.
What is the SMILES notation for tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol?
The canonical SMILES for tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol is Sc1ccc2c(c1)CCCCCc1cc(S)ccc1-2.
What is the InChIKey of tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol?
The InChIKey is LYHJNLBPJLHOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18S2/c18-14-6-8-16-12(10-14)4-2-1-3-5-13-11-15(19)7-9-17(13)16/h6-11,18-19H,1-5H2.
What are the key properties of tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol?
tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol has a molecular weight of 286.47 g/mol, XLogP of 5.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol is sourced from PubChem (CID 102172596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).