2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone

C15H13NO3S — CID 11449073

IUPAC2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCc1ccc(SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO3S/c1-11-2-8-14(9-3-11)20-10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9H,10H2,1H3
InChIKeyHXICULIUWDPRFY-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.88
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone

2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 11449073) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID11449073
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCc1ccc(SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO3S/c1-11-2-8-14(9-3-11)20-10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9H,10H2,1H3
InChIKeyHXICULIUWDPRFY-UHFFFAOYSA-N
XLogP3.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801481
1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801511
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
CID 102031562
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone (CID 11449073) is 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone is Cc1ccc(SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is HXICULIUWDPRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-11-2-8-14(9-3-11)20-10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone?
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 287.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 11449073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).