2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride

C13H9Cl2F3OS — CID 159983148

IUPAC2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride
SMILESCl.Cl.FC(F)(F)C1=CC=C2Oc3ccccc3C=C2S1
InChIInChI=1S/C13H7F3OS.2ClH/c14-13(15,16)12-6-5-10-11(18-12)7-8-3-1-2-4-9(8)17-10;;/h1-7H;2*1H
InChIKeyOGAKVUXPTGGNET-UHFFFAOYSA-N
MW341.18 g/mol
LogP5.34
Rot. Bonds

About 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride

2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride (PubChem CID 159983148) has the molecular formula C13H9Cl2F3OS and a molecular weight of 341.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride.

Molecular Properties

Compound Name2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride
PubChem CID159983148
Molecular FormulaC13H9Cl2F3OS
Molecular Weight341.18 g/mol
Exact Mass339.97
IUPAC Name2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride
SMILESCl.Cl.FC(F)(F)C1=CC=C2Oc3ccccc3C=C2S1
InChIInChI=1S/C13H7F3OS.2ClH/c14-13(15,16)12-6-5-10-11(18-12)7-8-3-1-2-4-9(8)17-10;;/h1-7H;2*1H
InChIKeyOGAKVUXPTGGNET-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.18
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride?
The IUPAC name of 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride (CID 159983148) is 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride.
What is the SMILES notation for 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride?
The canonical SMILES for 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride is Cl.Cl.FC(F)(F)C1=CC=C2Oc3ccccc3C=C2S1.
What is the InChIKey of 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride?
The InChIKey is OGAKVUXPTGGNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3OS.2ClH/c14-13(15,16)12-6-5-10-11(18-12)7-8-3-1-2-4-9(8)17-10;;/h1-7H;2*1H.
What are the key properties of 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride?
2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride has a molecular weight of 341.18 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)thiopyrano[3,2-b]chromene;dihydrochloride is sourced from PubChem (CID 159983148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).