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672-43-5 molecular structure
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2-(trifluoromethyl)pyrimidine-4-thiol

ChemBase ID: 114887
Molecular Formular: C5H3F3N2S
Molecular Mass: 180.1509296
Monoisotopic Mass: 179.99690377
SMILES and InChIs

SMILES:
n1c(C(F)(F)F)nccc1S
Canonical SMILES:
FC(c1nccc(n1)S)(F)F
InChI:
InChI=1S/C5H3F3N2S/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H,(H,9,10,11)
InChIKey:
WTJYENIYCBTUPM-UHFFFAOYSA-N

Cite this record

CBID:114887 http://www.chembase.cn/molecule-114887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethyl)pyrimidine-4-thiol
IUPAC Traditional name
2-(trifluoromethyl)pyrimidine-4-thiol
Synonyms
2-Trifluoromethyl-pyrimidine-4-thiol
CAS Number
672-43-5
MDL Number
MFCD08436601
PubChem SID
162100092
PubChem CID
3967003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2124-0823 external link Add to cart Please log in.
Data Source Data ID
PubChem 3967003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.2396345  H Acceptors
H Donor LogD (pH = 5.5) 2.2537637 
LogD (pH = 7.4) 1.3147519  Log P 2.3236177 
Molar Refractivity 36.6802 cm3 Polarizability 12.987489 Å3
Polar Surface Area 25.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.39276 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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