O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate

C9H8F3NOS2 — CID 154710160

IUPACO-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F3NOS2/c1-16-8(15)14-5-6-2-3-7(13-4-6)9(10,11)12/h2-4H,5H2,1H3
InChIKeyKGYOBGIRJZFDJW-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.26
Rot. Bonds2

About O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate

O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate (PubChem CID 154710160) has the molecular formula C9H8F3NOS2 and a molecular weight of 267.30 g/mol. Its IUPAC name is O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate
PubChem CID154710160
Molecular FormulaC9H8F3NOS2
Molecular Weight267.30 g/mol
Exact Mass267.00
IUPAC NameO-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F3NOS2/c1-16-8(15)14-5-6-2-3-7(13-4-6)9(10,11)12/h2-4H,5H2,1H3
InChIKeyKGYOBGIRJZFDJW-UHFFFAOYSA-N
XLogP3.26
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate (CID 154710160) is O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate is CSC(=S)OCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate?
The InChIKey is KGYOBGIRJZFDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NOS2/c1-16-8(15)14-5-6-2-3-7(13-4-6)9(10,11)12/h2-4H,5H2,1H3.
What are the key properties of O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate?
O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate has a molecular weight of 267.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[6-(trifluoromethyl)-3-pyridinyl]methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 154710160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).