4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene

C10H4N4S2 — CID 14896993

IUPAC4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene
SMILESc1ccc2c(c1)c1nsnc1c1nsnc21
InChIInChI=1S/C10H4N4S2/c1-2-4-6-5(3-1)7-9(13-15-11-7)10-8(6)12-16-14-10/h1-4H
InChIKeyBXRYCFWZQGEGAI-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.85
Rot. Bonds

About 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene

4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene (PubChem CID 14896993) has the molecular formula C10H4N4S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene
PubChem CID14896993
Molecular FormulaC10H4N4S2
Molecular Weight244.30 g/mol
Exact Mass243.99
IUPAC Name4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene
SMILESc1ccc2c(c1)c1nsnc1c1nsnc21
InChIInChI=1S/C10H4N4S2/c1-2-4-6-5(3-1)7-9(13-15-11-7)10-8(6)12-16-14-10/h1-4H
InChIKeyBXRYCFWZQGEGAI-UHFFFAOYSA-N
XLogP2.85
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene?
The IUPAC name of 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene (CID 14896993) is 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene.
What is the SMILES notation for 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene?
The canonical SMILES for 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene is c1ccc2c(c1)c1nsnc1c1nsnc21.
What is the InChIKey of 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene?
The InChIKey is BXRYCFWZQGEGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N4S2/c1-2-4-6-5(3-1)7-9(13-15-11-7)10-8(6)12-16-14-10/h1-4H.
What are the key properties of 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene?
4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene has a molecular weight of 244.30 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene is sourced from PubChem (CID 14896993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).