S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate

C10H10F3N3OS — CID 169457901

IUPACS-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C10H10F3N3OS/c1-6(17)18-4-2-3-7-5-15-9(14)16-8(7)10(11,12)13/h2-3,5H,4H2,1H3,(H2,14,15,16)
InChIKeyGHEHVQSLUNRGLM-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.37
Rot. Bonds3

About S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate

S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate (PubChem CID 169457901) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate
PubChem CID169457901
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC NameS-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C10H10F3N3OS/c1-6(17)18-4-2-3-7-5-15-9(14)16-8(7)10(11,12)13/h2-3,5H,4H2,1H3,(H2,14,15,16)
InChIKeyGHEHVQSLUNRGLM-UHFFFAOYSA-N
XLogP2.37
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate (CID 169457901) is S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cnc(N)nc1C(F)(F)F.
What is the InChIKey of S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The InChIKey is GHEHVQSLUNRGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c1-6(17)18-4-2-3-7-5-15-9(14)16-8(7)10(11,12)13/h2-3,5H,4H2,1H3,(H2,14,15,16).
What are the key properties of S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate has a molecular weight of 277.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).