2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine

C13H9Cl2F3N2OS2 — CID 75403611

IUPAC2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine
SMILESO=S(CCSc1nccc(C(F)(F)F)n1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2F3N2OS2/c14-8-1-2-9(15)10(7-8)23(21)6-5-22-12-19-4-3-11(20-12)13(16,17)18/h1-4,7H,5-6H2
InChIKeyYRNFBHHYZACNED-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.70
Rot. Bonds5

About 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine

2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine (PubChem CID 75403611) has the molecular formula C13H9Cl2F3N2OS2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine
PubChem CID75403611
Molecular FormulaC13H9Cl2F3N2OS2
Molecular Weight401.26 g/mol
Exact Mass399.95
IUPAC Name2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine
SMILESO=S(CCSc1nccc(C(F)(F)F)n1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2F3N2OS2/c14-8-1-2-9(15)10(7-8)23(21)6-5-22-12-19-4-3-11(20-12)13(16,17)18/h1-4,7H,5-6H2
InChIKeyYRNFBHHYZACNED-UHFFFAOYSA-N
XLogP4.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 154454877
2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 31008824
3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole
CID 46519215
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 60593655
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158479
N-(3-chloro-2-methylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46519126
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18284884
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 134026450
2-(3-chlorophenyl)-4-(trifluoromethyl)pyrimidine
CID 141428073
N-(5-chloro-2-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 134026484
N-(3,5-dimethylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 134026438
2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]benzoyl chloride
CID 90329250

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine (CID 75403611) is 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine is O=S(CCSc1nccc(C(F)(F)F)n1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is YRNFBHHYZACNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2OS2/c14-8-1-2-9(15)10(7-8)23(21)6-5-22-12-19-4-3-11(20-12)13(16,17)18/h1-4,7H,5-6H2.
What are the key properties of 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine?
2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 401.26 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenyl)sulfinylethylsulfanyl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 75403611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).