1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one

C16H13F3N2O2S — CID 154262697

IUPAC1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one
SMILESCC1(C)C=C(n2ccncc2=O)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C16H13F3N2O2S/c1-15(2)8-12(21-6-5-20-9-14(21)22)11-7-10(24-16(17,18)19)3-4-13(11)23-15/h3-9H,1-2H3
InChIKeyBJWJTDUUPAWZEE-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.92
Rot. Bonds2

About 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one

1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one (PubChem CID 154262697) has the molecular formula C16H13F3N2O2S and a molecular weight of 354.35 g/mol. Its IUPAC name is 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one
PubChem CID154262697
Molecular FormulaC16H13F3N2O2S
Molecular Weight354.35 g/mol
Exact Mass354.06
IUPAC Name1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one
SMILESCC1(C)C=C(n2ccncc2=O)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C16H13F3N2O2S/c1-15(2)8-12(21-6-5-20-9-14(21)22)11-7-10(24-16(17,18)19)3-4-13(11)23-15/h3-9H,1-2H3
InChIKeyBJWJTDUUPAWZEE-UHFFFAOYSA-N
XLogP3.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one?
The IUPAC name of 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one (CID 154262697) is 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one.
What is the SMILES notation for 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one?
The canonical SMILES for 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one is CC1(C)C=C(n2ccncc2=O)c2cc(SC(F)(F)F)ccc2O1.
What is the InChIKey of 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one?
The InChIKey is BJWJTDUUPAWZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2S/c1-15(2)8-12(21-6-5-20-9-14(21)22)11-7-10(24-16(17,18)19)3-4-13(11)23-15/h3-9H,1-2H3.
What are the key properties of 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one?
1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one has a molecular weight of 354.35 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyrazin-2-one is sourced from PubChem (CID 154262697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).