5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine

C9H11F3N2OS — CID 90993979

IUPAC5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine
SMILESCS(N)(=O)=CCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H11F3N2OS/c1-16(13,15)5-4-7-2-3-8(14-6-7)9(10,11)12/h2-3,5-6H,4H2,1H3,(H2,13,15)
InChIKeyJPHGYQBSHGUABI-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.23
Rot. Bonds2

About 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine

5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine (PubChem CID 90993979) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine
PubChem CID90993979
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine
SMILESCS(N)(=O)=CCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H11F3N2OS/c1-16(13,15)5-4-7-2-3-8(14-6-7)9(10,11)12/h2-3,5-6H,4H2,1H3,(H2,13,15)
InChIKeyJPHGYQBSHGUABI-UHFFFAOYSA-N
XLogP1.23
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide
CID 91031568
6-(trifluoromethyl)pyridine-3-sulfonamide
CID 59268886
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
5-propyl-2-(trifluoromethyl)pyridine
CID 23544356
2,2,2-trifluoro-N-[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]acetamide
CID 162545733
cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium
CID 90020042
[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
CID 59218617
[6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine
CID 162587407
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
[6-(2-fluoropropan-2-yl)-3-pyridinyl]methanamine
CID 142385904
5-(2-bromopropyl)-2-(trifluoromethyl)pyridine
CID 68969258
5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)pyridine
CID 59391394

Frequently Asked Questions

What is the IUPAC name of 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine (CID 90993979) is 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine is CS(N)(=O)=CCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine?
The InChIKey is JPHGYQBSHGUABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-16(13,15)5-4-7-2-3-8(14-6-7)9(10,11)12/h2-3,5-6H,4H2,1H3,(H2,13,15).
What are the key properties of 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine?
5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine has a molecular weight of 252.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 90993979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).