2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine

C8H6ClF3N2S — CID 47143060

IUPAC2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine
SMILESC=C(Cl)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H6ClF3N2S/c1-5(9)4-15-7-13-3-2-6(14-7)8(10,11)12/h2-3H,1,4H2
InChIKeyNXVQKNSLBSJZOM-UHFFFAOYSA-N
MW254.66 g/mol
LogP3.34
Rot. Bonds3

About 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine

2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine (PubChem CID 47143060) has the molecular formula C8H6ClF3N2S and a molecular weight of 254.66 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine
PubChem CID47143060
Molecular FormulaC8H6ClF3N2S
Molecular Weight254.66 g/mol
Exact Mass253.99
IUPAC Name2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine
SMILESC=C(Cl)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H6ClF3N2S/c1-5(9)4-15-7-13-3-2-6(14-7)8(10,11)12/h2-3H,1,4H2
InChIKeyNXVQKNSLBSJZOM-UHFFFAOYSA-N
XLogP3.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine (CID 47143060) is 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine is C=C(Cl)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is NXVQKNSLBSJZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2S/c1-5(9)4-15-7-13-3-2-6(14-7)8(10,11)12/h2-3H,1,4H2.
What are the key properties of 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine?
2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 254.66 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enylsulfanyl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 47143060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).