3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine

C9H7F3N2OS — CID 15191103

IUPAC3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine
SMILESCS(=O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C9H7F3N2OS/c1-16(15)7-4-2-3-6(5-7)8(13-14-8)9(10,11)12/h2-5H,1H3
InChIKeyGTJUOZFQZJHJNX-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.60
Rot. Bonds2

About 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine

3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine (PubChem CID 15191103) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine
PubChem CID15191103
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine
SMILESCS(=O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C9H7F3N2OS/c1-16(15)7-4-2-3-6(5-7)8(13-14-8)9(10,11)12/h2-5H,1H3
InChIKeyGTJUOZFQZJHJNX-UHFFFAOYSA-N
XLogP2.60
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine (CID 15191103) is 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine is CS(=O)c1cccc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine?
The InChIKey is GTJUOZFQZJHJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-16(15)7-4-2-3-6(5-7)8(13-14-8)9(10,11)12/h2-5H,1H3.
What are the key properties of 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine?
3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine has a molecular weight of 248.23 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfinylphenyl)-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 15191103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).