5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

C7H5Cl2F3N2OS — CID 114583103

IUPAC5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1CCSC(F)(F)F
InChIInChI=1S/C7H5Cl2F3N2OS/c8-4-5(9)13-3-14(6(4)15)1-2-16-7(10,11)12/h3H,1-2H2
InChIKeyABXNPWMKTGVPOB-UHFFFAOYSA-N
MW293.10 g/mol
LogP2.80
Rot. Bonds3

About 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 114583103) has the molecular formula C7H5Cl2F3N2OS and a molecular weight of 293.10 g/mol. Its IUPAC name is 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID114583103
Molecular FormulaC7H5Cl2F3N2OS
Molecular Weight293.10 g/mol
Exact Mass291.95
IUPAC Name5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1CCSC(F)(F)F
InChIInChI=1S/C7H5Cl2F3N2OS/c8-4-5(9)13-3-14(6(4)15)1-2-16-7(10,11)12/h3H,1-2H2
InChIKeyABXNPWMKTGVPOB-UHFFFAOYSA-N
XLogP2.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114582237
5,6-Dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582912
5,6-Dichloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582924
5,6-Dichloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114583076
5-Bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583532
6-Chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583958
5,6-Dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582995
5,6-Dichloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114583234
5,6-Dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 114583268

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 114583103) is 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is O=c1c(Cl)c(Cl)ncn1CCSC(F)(F)F.
What is the InChIKey of 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is ABXNPWMKTGVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F3N2OS/c8-4-5(9)13-3-14(6(4)15)1-2-16-7(10,11)12/h3H,1-2H2.
What are the key properties of 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 293.10 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114583103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).