3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene

C13H7NS2 — CID 174903918

IUPAC3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
SMILESc1cnc2c(c1)c1sccc1c1sccc21
InChIInChI=1S/C13H7NS2/c1-2-8-11(14-5-1)9-3-6-15-13(9)10-4-7-16-12(8)10/h1-7H
InChIKeyIALWVOSVBQEAON-UHFFFAOYSA-N
MW241.34 g/mol
LogP4.66
Rot. Bonds

About 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene

3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene (PubChem CID 174903918) has the molecular formula C13H7NS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene.

Molecular Properties

Compound Name3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
PubChem CID174903918
Molecular FormulaC13H7NS2
Molecular Weight241.34 g/mol
Exact Mass241.00
IUPAC Name3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
SMILESc1cnc2c(c1)c1sccc1c1sccc21
InChIInChI=1S/C13H7NS2/c1-2-8-11(14-5-1)9-3-6-15-13(9)10-4-7-16-12(8)10/h1-7H
InChIKeyIALWVOSVBQEAON-UHFFFAOYSA-N
XLogP4.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
The IUPAC name of 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene (CID 174903918) is 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene.
What is the SMILES notation for 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
The canonical SMILES for 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene is c1cnc2c(c1)c1sccc1c1sccc21.
What is the InChIKey of 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
The InChIKey is IALWVOSVBQEAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NS2/c1-2-8-11(14-5-1)9-3-6-15-13(9)10-4-7-16-12(8)10/h1-7H.
What are the key properties of 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene has a molecular weight of 241.34 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dithia-13-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene is sourced from PubChem (CID 174903918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).