5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene

C17H16S3 — CID 168740471

IUPAC5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene
SMILESc1c2cc3cc1CSCc1cc(cc(c1)SC3)CSC2
InChIInChI=1S/C17H16S3/c1-12-2-14-3-13(1)8-19-10-16-4-15(9-18-7-12)5-17(6-16)20-11-14/h1-6H,7-11H2
InChIKeyTUSFUCZNVZUJRS-UHFFFAOYSA-N
MW316.52 g/mol
LogP5.47
Rot. Bonds

About 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene

5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene (PubChem CID 168740471) has the molecular formula C17H16S3 and a molecular weight of 316.52 g/mol. Its IUPAC name is 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene.

Molecular Properties

Compound Name5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene
PubChem CID168740471
Molecular FormulaC17H16S3
Molecular Weight316.52 g/mol
Exact Mass316.04
IUPAC Name5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene
SMILESc1c2cc3cc1CSCc1cc(cc(c1)SC3)CSC2
InChIInChI=1S/C17H16S3/c1-12-2-14-3-13(1)8-19-10-16-4-15(9-18-7-12)5-17(6-16)20-11-14/h1-6H,7-11H2
InChIKeyTUSFUCZNVZUJRS-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene?
The IUPAC name of 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene (CID 168740471) is 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene.
What is the SMILES notation for 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene?
The canonical SMILES for 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene is c1c2cc3cc1CSCc1cc(cc(c1)SC3)CSC2.
What is the InChIKey of 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene?
The InChIKey is TUSFUCZNVZUJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S3/c1-12-2-14-3-13(1)8-19-10-16-4-15(9-18-7-12)5-17(6-16)20-11-14/h1-6H,7-11H2.
What are the key properties of 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene?
5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene has a molecular weight of 316.52 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,17-trithiatetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene is sourced from PubChem (CID 168740471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).