2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran

C14H9F3OS — CID 134858133

IUPAC2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran
SMILESCSc1oc2c(ccc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C14H9F3OS/c1-19-13-11(14(15,16)17)10-7-6-8-4-2-3-5-9(8)12(10)18-13/h2-7H,1H3
InChIKeyPNGYZQZXNUJZJF-UHFFFAOYSA-N
MW282.29 g/mol
LogP5.33
Rot. Bonds1

About 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran

2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran (PubChem CID 134858133) has the molecular formula C14H9F3OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran.

Molecular Properties

Compound Name2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran
PubChem CID134858133
Molecular FormulaC14H9F3OS
Molecular Weight282.29 g/mol
Exact Mass282.03
IUPAC Name2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran
SMILESCSc1oc2c(ccc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C14H9F3OS/c1-19-13-11(14(15,16)17)10-7-6-8-4-2-3-5-9(8)12(10)18-13/h2-7H,1H3
InChIKeyPNGYZQZXNUJZJF-UHFFFAOYSA-N
XLogP5.33
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.29
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran?
The IUPAC name of 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran (CID 134858133) is 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran.
What is the SMILES notation for 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran?
The canonical SMILES for 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran is CSc1oc2c(ccc3ccccc32)c1C(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran?
The InChIKey is PNGYZQZXNUJZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3OS/c1-19-13-11(14(15,16)17)10-7-6-8-4-2-3-5-9(8)12(10)18-13/h2-7H,1H3.
What are the key properties of 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran?
2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran has a molecular weight of 282.29 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(trifluoromethyl)benzo[g][1]benzofuran is sourced from PubChem (CID 134858133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).