8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C13H10ClF3N2O3S — CID 166534320

IUPAC8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESCOCC1CSc2c(Cl)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n1c23
InChIInChI=1S/C13H10ClF3N2O3S/c1-22-3-5-4-23-10-8(14)7(13(15,16)17)2-6-9(10)19(5)12(21)18-11(6)20/h2,5H,3-4H2,1H3,(H,18,20,21)
InChIKeyBJMDTUBKGJWJBI-UHFFFAOYSA-N
MW366.75 g/mol
LogP2.66
Rot. Bonds2

About 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 166534320) has the molecular formula C13H10ClF3N2O3S and a molecular weight of 366.75 g/mol. Its IUPAC name is 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

Compound Name8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
PubChem CID166534320
Molecular FormulaC13H10ClF3N2O3S
Molecular Weight366.75 g/mol
Exact Mass366.01
IUPAC Name8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESCOCC1CSc2c(Cl)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n1c23
InChIInChI=1S/C13H10ClF3N2O3S/c1-22-3-5-4-23-10-8(14)7(13(15,16)17)2-6-9(10)19(5)12(21)18-11(6)20/h2,5H,3-4H2,1H3,(H,18,20,21)
InChIKeyBJMDTUBKGJWJBI-UHFFFAOYSA-N
XLogP2.66
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The IUPAC name of 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 166534320) is 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.
What is the SMILES notation for 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The canonical SMILES for 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is COCC1CSc2c(Cl)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n1c23.
What is the InChIKey of 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The InChIKey is BJMDTUBKGJWJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3S/c1-22-3-5-4-23-10-8(14)7(13(15,16)17)2-6-9(10)19(5)12(21)18-11(6)20/h2,5H,3-4H2,1H3,(H,18,20,21).
What are the key properties of 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 366.75 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 166534320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).