6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

C8H8ClF3N2OS — CID 114581808

IUPAC6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCSC(F)(F)F
InChIInChI=1S/C8H8ClF3N2OS/c1-5-13-6(9)4-7(15)14(5)2-3-16-8(10,11)12/h4H,2-3H2,1H3
InChIKeyAXDNOJZMNAKJME-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.46
Rot. Bonds3

About 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 114581808) has the molecular formula C8H8ClF3N2OS and a molecular weight of 272.68 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID114581808
Molecular FormulaC8H8ClF3N2OS
Molecular Weight272.68 g/mol
Exact Mass272.00
IUPAC Name6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCSC(F)(F)F
InChIInChI=1S/C8H8ClF3N2OS/c1-5-13-6(9)4-7(15)14(5)2-3-16-8(10,11)12/h4H,2-3H2,1H3
InChIKeyAXDNOJZMNAKJME-UHFFFAOYSA-N
XLogP2.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 113604616
6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114581628
6-Chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114581717
6-Chloro-3-(2,2-difluoroethyl)-2-methylpyrimidin-4-one
CID 114581781
6-Chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114582237
6-Chloro-2-ethyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114584188
6-Chloro-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114584199
6-Chloro-3-(2,2-difluoroethyl)-2-ethylpyrimidin-4-one
CID 114584316
6-Chloro-2-ethyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114584339
6-Chloro-2-cyclopropyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114584658
5-Iodo-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617229

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 114581808) is 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCSC(F)(F)F.
What is the InChIKey of 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is AXDNOJZMNAKJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2OS/c1-5-13-6(9)4-7(15)14(5)2-3-16-8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 272.68 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114581808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).