2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile

C14H8F3N3OS — CID 2767132

IUPAC2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C14H8F3N3OS/c15-14(16,17)12-10(6-18)7-19-13(20-12)22-8-11(21)9-4-2-1-3-5-9/h1-5,7H,8H2
InChIKeyOOFKUKIRENNVGW-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.34
Rot. Bonds4

About 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile

2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 2767132) has the molecular formula C14H8F3N3OS and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
PubChem CID2767132
Molecular FormulaC14H8F3N3OS
Molecular Weight323.30 g/mol
Exact Mass323.03
IUPAC Name2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C14H8F3N3OS/c15-14(16,17)12-10(6-18)7-19-13(20-12)22-8-11(21)9-4-2-1-3-5-9/h1-5,7H,8H2
InChIKeyOOFKUKIRENNVGW-UHFFFAOYSA-N
XLogP3.34
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile (CID 2767132) is 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile is N#Cc1cnc(SCC(=O)c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is OOFKUKIRENNVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3OS/c15-14(16,17)12-10(6-18)7-19-13(20-12)22-8-11(21)9-4-2-1-3-5-9/h1-5,7H,8H2.
What are the key properties of 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile?
2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 323.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 2767132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).