2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine

C13H11F3N2O2S2 — CID 71864671

IUPAC2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine
SMILESCc1cnc(CSc2ccc(S(=O)(=O)C(F)(F)F)cc2)cn1
InChIInChI=1S/C13H11F3N2O2S2/c1-9-6-18-10(7-17-9)8-21-11-2-4-12(5-3-11)22(19,20)13(14,15)16/h2-7H,8H2,1H3
InChIKeyNMSRNOAHMIBFCN-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.37
Rot. Bonds4

About 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine

2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine (PubChem CID 71864671) has the molecular formula C13H11F3N2O2S2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine.

Molecular Properties

Compound Name2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine
PubChem CID71864671
Molecular FormulaC13H11F3N2O2S2
Molecular Weight348.37 g/mol
Exact Mass348.02
IUPAC Name2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine
SMILESCc1cnc(CSc2ccc(S(=O)(=O)C(F)(F)F)cc2)cn1
InChIInChI=1S/C13H11F3N2O2S2/c1-9-6-18-10(7-17-9)8-21-11-2-4-12(5-3-11)22(19,20)13(14,15)16/h2-7H,8H2,1H3
InChIKeyNMSRNOAHMIBFCN-UHFFFAOYSA-N
XLogP3.37
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine?
The IUPAC name of 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine (CID 71864671) is 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine.
What is the SMILES notation for 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine?
The canonical SMILES for 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine is Cc1cnc(CSc2ccc(S(=O)(=O)C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine?
The InChIKey is NMSRNOAHMIBFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S2/c1-9-6-18-10(7-17-9)8-21-11-2-4-12(5-3-11)22(19,20)13(14,15)16/h2-7H,8H2,1H3.
What are the key properties of 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine?
2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine has a molecular weight of 348.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine is sourced from PubChem (CID 71864671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).