1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene

C13H9F3OS — CID 172742102

IUPAC1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)OC12C=CC=CC1(c1ccccc1)S2
InChIInChI=1S/C13H9F3OS/c14-13(15,16)17-12-9-5-4-8-11(12,18-12)10-6-2-1-3-7-10/h1-9H
InChIKeyJFWJXJLNGZLPQY-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.99
Rot. Bonds2

About 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene

1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 172742102) has the molecular formula C13H9F3OS and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID172742102
Molecular FormulaC13H9F3OS
Molecular Weight270.28 g/mol
Exact Mass270.03
IUPAC Name1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)OC12C=CC=CC1(c1ccccc1)S2
InChIInChI=1S/C13H9F3OS/c14-13(15,16)17-12-9-5-4-8-11(12,18-12)10-6-2-1-3-7-10/h1-9H
InChIKeyJFWJXJLNGZLPQY-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 172742102) is 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene is FC(F)(F)OC12C=CC=CC1(c1ccccc1)S2.
What is the InChIKey of 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is JFWJXJLNGZLPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3OS/c14-13(15,16)17-12-9-5-4-8-11(12,18-12)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 270.28 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-(trifluoromethoxy)-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 172742102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).