5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

C7H6F3IN2OS — CID 116617227

IUPAC5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCSC(F)(F)F
InChIInChI=1S/C7H6F3IN2OS/c8-7(9,10)15-2-1-13-4-12-3-5(11)6(13)14/h3-4H,1-2H2
InChIKeyJJPNNVKJHNQOFS-UHFFFAOYSA-N
MW350.10 g/mol
LogP2.10
Rot. Bonds3

About 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 116617227) has the molecular formula C7H6F3IN2OS and a molecular weight of 350.10 g/mol. Its IUPAC name is 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID116617227
Molecular FormulaC7H6F3IN2OS
Molecular Weight350.10 g/mol
Exact Mass349.92
IUPAC Name5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCSC(F)(F)F
InChIInChI=1S/C7H6F3IN2OS/c8-7(9,10)15-2-1-13-4-12-3-5(11)6(13)14/h3-4H,1-2H2
InChIKeyJJPNNVKJHNQOFS-UHFFFAOYSA-N
XLogP2.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.10
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-Difluoroethyl)-5-iodopyrimidin-4-one
CID 66308633
5-Iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66309063
5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502
6-Chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583958
5-Bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617224
5-Iodo-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617229
3-[2-(Trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116622743
5-Iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
CID 130526689
5-Iodo-3-(2-sulfanylethyl)pyrimidin-4-one
CID 80031085
5-Iodo-3-(3-sulfanylpropyl)pyrimidin-4-one
CID 80031638
5-Iodo-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 116100290
3-(2-Ethylsulfanylethyl)-5-iodopyrimidin-4-one
CID 116100291

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 116617227) is 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is O=c1c(I)cncn1CCSC(F)(F)F.
What is the InChIKey of 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is JJPNNVKJHNQOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2OS/c8-7(9,10)15-2-1-13-4-12-3-5(11)6(13)14/h3-4H,1-2H2.
What are the key properties of 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 350.10 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 116617227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).