2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone

C13H11N3O3S — CID 1408775

IUPAC2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCc1cc(SCC(=O)c2ccc([N+](=O)[O-])cc2)ncn1
InChIInChI=1S/C13H11N3O3S/c1-9-6-13(15-8-14-9)20-7-12(17)10-2-4-11(5-3-10)16(18)19/h2-6,8H,7H2,1H3
InChIKeyXCGRUTJCGBJFJW-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.67
Rot. Bonds5

About 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone

2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 1408775) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID1408775
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCc1cc(SCC(=O)c2ccc([N+](=O)[O-])cc2)ncn1
InChIInChI=1S/C13H11N3O3S/c1-9-6-13(15-8-14-9)20-7-12(17)10-2-4-11(5-3-10)16(18)19/h2-6,8H,7H2,1H3
InChIKeyXCGRUTJCGBJFJW-UHFFFAOYSA-N
XLogP2.67
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.67
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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Related Compounds

2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone
CID 7222632
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1423093
1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699377
1-(4-fluorophenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699383
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 39919356
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801511
1-(4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3344330

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone (CID 1408775) is 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone is Cc1cc(SCC(=O)c2ccc([N+](=O)[O-])cc2)ncn1.
What is the InChIKey of 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is XCGRUTJCGBJFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-9-6-13(15-8-14-9)20-7-12(17)10-2-4-11(5-3-10)16(18)19/h2-6,8H,7H2,1H3.
What are the key properties of 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 289.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1408775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).