5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine

C6H4ClF3N2S — CID 19996609

IUPAC5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine
SMILESCC(Cl)Sc1c(F)nc(F)nc1F
InChIInChI=1S/C6H4ClF3N2S/c1-2(7)13-3-4(8)11-6(10)12-5(3)9/h2H,1H3
InChIKeyMXQZJTPLXCXZBR-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.57
Rot. Bonds2

About 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine

5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine (PubChem CID 19996609) has the molecular formula C6H4ClF3N2S and a molecular weight of 228.63 g/mol. Its IUPAC name is 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine.

Molecular Properties

Compound Name5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine
PubChem CID19996609
Molecular FormulaC6H4ClF3N2S
Molecular Weight228.63 g/mol
Exact Mass227.97
IUPAC Name5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine
SMILESCC(Cl)Sc1c(F)nc(F)nc1F
InChIInChI=1S/C6H4ClF3N2S/c1-2(7)13-3-4(8)11-6(10)12-5(3)9/h2H,1H3
InChIKeyMXQZJTPLXCXZBR-UHFFFAOYSA-N
XLogP2.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 13423705
CID 13423705
CID 13579895
CID 13579895
CID 13579896
CID 13579896
CID 19996614
CID 19996614
CID 19996633
CID 19996633
CID 19996634
CID 19996634
CID 22158540
CID 22158540
CID 22158545
CID 22158545
CID 53834767
CID 53834767
CID 70458993
CID 70458993
CID 126714725
CID 126714725
CID 164652178
CID 164652178

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine?
The IUPAC name of 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine (CID 19996609) is 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine.
What is the SMILES notation for 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine?
The canonical SMILES for 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine is CC(Cl)Sc1c(F)nc(F)nc1F.
What is the InChIKey of 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine?
The InChIKey is MXQZJTPLXCXZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2S/c1-2(7)13-3-4(8)11-6(10)12-5(3)9/h2H,1H3.
What are the key properties of 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine?
5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine has a molecular weight of 228.63 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethylsulfanyl)-2,4,6-trifluoropyrimidine is sourced from PubChem (CID 19996609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).