butane;5-(trifluoromethyl)-1H-pyridine-2-thione

C10H14F3NS — CID 90948648

IUPACbutane;5-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCCCC.FC(F)(F)c1ccc(=S)[nH]c1
InChIInChI=1S/C6H4F3NS.C4H10/c7-6(8,9)4-1-2-5(11)10-3-4;1-3-4-2/h1-3H,(H,10,11);3-4H2,1-2H3
InChIKeyQWFRRYAPISSIOO-UHFFFAOYSA-N
MW237.29 g/mol
LogP4.57
Rot. Bonds1

About butane;5-(trifluoromethyl)-1H-pyridine-2-thione

butane;5-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 90948648) has the molecular formula C10H14F3NS and a molecular weight of 237.29 g/mol. Its IUPAC name is butane;5-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Namebutane;5-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID90948648
Molecular FormulaC10H14F3NS
Molecular Weight237.29 g/mol
Exact Mass237.08
IUPAC Namebutane;5-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCCCC.FC(F)(F)c1ccc(=S)[nH]c1
InChIInChI=1S/C6H4F3NS.C4H10/c7-6(8,9)4-1-2-5(11)10-3-4;1-3-4-2/h1-3H,(H,10,11);3-4H2,1-2H3
InChIKeyQWFRRYAPISSIOO-UHFFFAOYSA-N
XLogP4.57
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyridinethione, 5-(trifluoromethyl)-
CID 2775246
5-Methylpyridine-2(1H)-thione
CID 4297321
4-(Trifluoromethyl)pyridine-2-thiol
CID 15896766
2-Mercapto-4,5-dimethylpyridine
CID 20083038
5-(fluoromethyl)-1H-pyridine-2-thione
CID 66660004
5-(difluoromethyl)-1H-pyridine-2-thione
CID 83854589
3-Methyl-5-(trifluoromethyl)pyridine-2-thiol
CID 97033267
3-Fluoro-2-mercapto-5-(trifluoromethyl)pyridine
CID 118703925
5-(fluoromethyl)-4-methyl-1H-pyridine-2-thione
CID 138700753
5-fluoro-4-methyl-1H-pyridine-2-thione
CID 141357163
3-fluoro-5-methyl-1H-pyridine-2-thione
CID 144108233
ethane;5-(trifluoromethyl)-1H-pyridine-2-thione
CID 144623975

Frequently Asked Questions

What is the IUPAC name of butane;5-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of butane;5-(trifluoromethyl)-1H-pyridine-2-thione (CID 90948648) is butane;5-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for butane;5-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for butane;5-(trifluoromethyl)-1H-pyridine-2-thione is CCCC.FC(F)(F)c1ccc(=S)[nH]c1.
What is the InChIKey of butane;5-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is QWFRRYAPISSIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NS.C4H10/c7-6(8,9)4-1-2-5(11)10-3-4;1-3-4-2/h1-3H,(H,10,11);3-4H2,1-2H3.
What are the key properties of butane;5-(trifluoromethyl)-1H-pyridine-2-thione?
butane;5-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 237.29 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 90948648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).