13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene

C16H14S3 — CID 102405580

IUPAC13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene
SMILESc1cc2c3cc1CCc1ccc(c(c1)SSS3)CC2
InChIInChI=1S/C16H14S3/c1-2-12-4-6-14-8-7-13-5-3-11(1)9-15(13)17-19-18-16(14)10-12/h3-6,9-10H,1-2,7-8H2
InChIKeyJJZQQSKXAKJCFG-UHFFFAOYSA-N
MW302.49 g/mol
LogP5.33
Rot. Bonds

About 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene

13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene (PubChem CID 102405580) has the molecular formula C16H14S3 and a molecular weight of 302.49 g/mol. Its IUPAC name is 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene.

Molecular Properties

Compound Name13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene
PubChem CID102405580
Molecular FormulaC16H14S3
Molecular Weight302.49 g/mol
Exact Mass302.03
IUPAC Name13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene
SMILESc1cc2c3cc1CCc1ccc(c(c1)SSS3)CC2
InChIInChI=1S/C16H14S3/c1-2-12-4-6-14-8-7-13-5-3-11(1)9-15(13)17-19-18-16(14)10-12/h3-6,9-10H,1-2,7-8H2
InChIKeyJJZQQSKXAKJCFG-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene?
The IUPAC name of 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene (CID 102405580) is 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene.
What is the SMILES notation for 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene?
The canonical SMILES for 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene is c1cc2c3cc1CCc1ccc(c(c1)SSS3)CC2.
What is the InChIKey of 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene?
The InChIKey is JJZQQSKXAKJCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14S3/c1-2-12-4-6-14-8-7-13-5-3-11(1)9-15(13)17-19-18-16(14)10-12/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene?
13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene has a molecular weight of 302.49 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15-trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene is sourced from PubChem (CID 102405580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).