2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

C8H8F3N3O2S — CID 106678084

IUPAC2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESNc1nccnc1SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)4(7(15)16)3-17-6-5(12)13-1-2-14-6/h1-2,4H,3H2,(H2,12,13)(H,15,16)
InChIKeyXSHPVEJVHJFTSM-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.41
Rot. Bonds4

About 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 106678084) has the molecular formula C8H8F3N3O2S and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID106678084
Molecular FormulaC8H8F3N3O2S
Molecular Weight267.23 g/mol
Exact Mass267.03
IUPAC Name2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESNc1nccnc1SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)4(7(15)16)3-17-6-5(12)13-1-2-14-6/h1-2,4H,3H2,(H2,12,13)(H,15,16)
InChIKeyXSHPVEJVHJFTSM-UHFFFAOYSA-N
XLogP1.41
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (CID 106678084) is 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is Nc1nccnc1SCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is XSHPVEJVHJFTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2S/c9-8(10,11)4(7(15)16)3-17-6-5(12)13-1-2-14-6/h1-2,4H,3H2,(H2,12,13)(H,15,16).
What are the key properties of 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 267.23 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminopyrazin-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 106678084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).