2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone

C14H10F3N3O3S — CID 1266660

IUPAC2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H10F3N3O3S/c1-8-5-12(14(15,16)17)19-13(18-8)24-7-11(21)9-3-2-4-10(6-9)20(22)23/h2-6H,7H2,1H3
InChIKeyBTAJOKGKDKNSRN-UHFFFAOYSA-N
MW357.31 g/mol
LogP3.69
Rot. Bonds5

About 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone

2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 1266660) has the molecular formula C14H10F3N3O3S and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID1266660
Molecular FormulaC14H10F3N3O3S
Molecular Weight357.31 g/mol
Exact Mass357.04
IUPAC Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H10F3N3O3S/c1-8-5-12(14(15,16)17)19-13(18-8)24-7-11(21)9-3-2-4-10(6-9)20(22)23/h2-6H,7H2,1H3
InChIKeyBTAJOKGKDKNSRN-UHFFFAOYSA-N
XLogP3.69
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone (CID 1266660) is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone is Cc1cc(C(F)(F)F)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is BTAJOKGKDKNSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3S/c1-8-5-12(14(15,16)17)19-13(18-8)24-7-11(21)9-3-2-4-10(6-9)20(22)23/h2-6H,7H2,1H3.
What are the key properties of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 357.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 1266660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).