8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

C9H9ClN4S2 — CID 15438363

IUPAC8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESCSc1nc2nc3c(c(Cl)n2n1)SCCC3
InChIInChI=1S/C9H9ClN4S2/c1-15-9-12-8-11-5-3-2-4-16-6(5)7(10)14(8)13-9/h2-4H2,1H3
InChIKeyFSTBQJGFFGNCIN-UHFFFAOYSA-N
MW272.79 g/mol
LogP2.54
Rot. Bonds1

About 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (PubChem CID 15438363) has the molecular formula C9H9ClN4S2 and a molecular weight of 272.79 g/mol. Its IUPAC name is 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.

Molecular Properties

Compound Name8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
PubChem CID15438363
Molecular FormulaC9H9ClN4S2
Molecular Weight272.79 g/mol
Exact Mass272.00
IUPAC Name8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESCSc1nc2nc3c(c(Cl)n2n1)SCCC3
InChIInChI=1S/C9H9ClN4S2/c1-15-9-12-8-11-5-3-2-4-16-6(5)7(10)14(8)13-9/h2-4H2,1H3
InChIKeyFSTBQJGFFGNCIN-UHFFFAOYSA-N
XLogP2.54
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.79
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The IUPAC name of 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (CID 15438363) is 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.
What is the SMILES notation for 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The canonical SMILES for 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is CSc1nc2nc3c(c(Cl)n2n1)SCCC3.
What is the InChIKey of 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The InChIKey is FSTBQJGFFGNCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4S2/c1-15-9-12-8-11-5-3-2-4-16-6(5)7(10)14(8)13-9/h2-4H2,1H3.
What are the key properties of 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene has a molecular weight of 272.79 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methylsulfanyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is sourced from PubChem (CID 15438363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).