S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate

C10H11F3N2OS — CID 177219466

IUPACS-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate
SMILESCC(=O)SCCC(c1cnccn1)C(F)(F)F
InChIInChI=1S/C10H11F3N2OS/c1-7(16)17-5-2-8(10(11,12)13)9-6-14-3-4-15-9/h3-4,6,8H,2,5H2,1H3
InChIKeyFSAVVYDRJCCOFQ-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.79
Rot. Bonds4

About S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate

S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate (PubChem CID 177219466) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate.

Molecular Properties

Compound NameS-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate
PubChem CID177219466
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC NameS-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate
SMILESCC(=O)SCCC(c1cnccn1)C(F)(F)F
InChIInChI=1S/C10H11F3N2OS/c1-7(16)17-5-2-8(10(11,12)13)9-6-14-3-4-15-9/h3-4,6,8H,2,5H2,1H3
InChIKeyFSAVVYDRJCCOFQ-UHFFFAOYSA-N
XLogP2.79
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,1,1-trifluoro-3-[(1R)-1-pyrazin-2-ylethyl]sulfanylpropan-2-ol
CID 99832858
1,1,1-trifluoro-3-(1-pyrazin-2-ylethylamino)propan-2-ol
CID 115712106
(1S)-2,2,2-trifluoro-1-pyrazin-2-ylethanamine
CID 55293918
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
3,3,3-trifluoro-N-propyl-1-pyrazin-2-yl-2-(trifluoromethyl)propan-1-amine
CID 103311965
(4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one
CID 177219128
4,4,4-trifluoro-N-propyl-1-pyrazin-2-ylbutan-1-amine
CID 64567832
2-pyrazin-2-ylpropanamide
CID 21413230
S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
CID 171876811
4,4,4-trifluoro-N-(1-pyrazin-2-ylethyl)butan-1-amine
CID 81343203
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
(2S)-1,1,1-trifluoro-3-pyrazin-2-ylpropan-2-ol
CID 44514042

Frequently Asked Questions

What is the IUPAC name of S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate?
The IUPAC name of S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate (CID 177219466) is S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate.
What is the SMILES notation for S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate?
The canonical SMILES for S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate is CC(=O)SCCC(c1cnccn1)C(F)(F)F.
What is the InChIKey of S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate?
The InChIKey is FSAVVYDRJCCOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c1-7(16)17-5-2-8(10(11,12)13)9-6-14-3-4-15-9/h3-4,6,8H,2,5H2,1H3.
What are the key properties of S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate?
S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate has a molecular weight of 264.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl) ethanethioate is sourced from PubChem (CID 177219466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).