S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate

C14H13F3N2OS — CID 87284990

IUPACS-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate
SMILESCC(=O)SCC1=CC=CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2OS/c1-10(20)21-9-12-4-2-3-7-19(12)13-6-5-11(8-18-13)14(15,16)17/h2-6,8H,7,9H2,1H3
InChIKeyYGMHYANBLMQXOR-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.64
Rot. Bonds3

About S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate

S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate (PubChem CID 87284990) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate
PubChem CID87284990
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC NameS-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate
SMILESCC(=O)SCC1=CC=CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2OS/c1-10(20)21-9-12-4-2-3-7-19(12)13-6-5-11(8-18-13)14(15,16)17/h2-6,8H,7,9H2,1H3
InChIKeyYGMHYANBLMQXOR-UHFFFAOYSA-N
XLogP3.64
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate (CID 87284990) is S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate is CC(=O)SCC1=CC=CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate?
The InChIKey is YGMHYANBLMQXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-10(20)21-9-12-4-2-3-7-19(12)13-6-5-11(8-18-13)14(15,16)17/h2-6,8H,7,9H2,1H3.
What are the key properties of S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate?
S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate has a molecular weight of 314.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[5-(trifluoromethyl)-2-pyridinyl]-2H-pyridin-6-yl]methyl] ethanethioate is sourced from PubChem (CID 87284990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).