2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine

C11H5ClF3N3O2S — CID 114563010

IUPAC2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1ccc(Sc2cc(C(F)(F)F)nc(Cl)n2)cc1
InChIInChI=1S/C11H5ClF3N3O2S/c12-10-16-8(11(13,14)15)5-9(17-10)21-7-3-1-6(2-4-7)18(19)20/h1-5H
InChIKeyMLHAXQBFBUUCNQ-UHFFFAOYSA-N
MW335.69 g/mol
LogP4.21
Rot. Bonds3

About 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine

2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine (PubChem CID 114563010) has the molecular formula C11H5ClF3N3O2S and a molecular weight of 335.69 g/mol. Its IUPAC name is 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine
PubChem CID114563010
Molecular FormulaC11H5ClF3N3O2S
Molecular Weight335.69 g/mol
Exact Mass334.97
IUPAC Name2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1ccc(Sc2cc(C(F)(F)F)nc(Cl)n2)cc1
InChIInChI=1S/C11H5ClF3N3O2S/c12-10-16-8(11(13,14)15)5-9(17-10)21-7-3-1-6(2-4-7)18(19)20/h1-5H
InChIKeyMLHAXQBFBUUCNQ-UHFFFAOYSA-N
XLogP4.21
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.69
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)pyrimidine
CID 106768660
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine
CID 80936390
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877782
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644
2-chloro-4-methoxy-6-(4-nitrophenyl)sulfanyl-1,3,5-triazine
CID 62858855
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
2-chloro-4-(5-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyrimidine
CID 114563028
CID 70381437
CID 70381437
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine (CID 114563010) is 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine is O=[N+]([O-])c1ccc(Sc2cc(C(F)(F)F)nc(Cl)n2)cc1.
What is the InChIKey of 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is MLHAXQBFBUUCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3N3O2S/c12-10-16-8(11(13,14)15)5-9(17-10)21-7-3-1-6(2-4-7)18(19)20/h1-5H.
What are the key properties of 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine?
2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 335.69 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114563010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).