1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone

C15H13NO4S — CID 64638918

IUPAC1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone
SMILESCc1ccccc1C(=O)CS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c1-11-4-2-3-5-14(11)15(17)10-21(20)13-8-6-12(7-9-13)16(18)19/h2-9H,10H2,1H3
InChIKeyXYTDPWZYZMLQDI-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.89
Rot. Bonds5

About 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone

1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone (PubChem CID 64638918) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone
PubChem CID64638918
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone
SMILESCc1ccccc1C(=O)CS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c1-11-4-2-3-5-14(11)15(17)10-21(20)13-8-6-12(7-9-13)16(18)19/h2-9H,10H2,1H3
InChIKeyXYTDPWZYZMLQDI-UHFFFAOYSA-N
XLogP2.89
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.89
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-(2-methylphenyl)-2-(4-methylphenyl)sulfinylethanone
CID 12729207
2-(4-fluorophenyl)sulfinyl-1-(2-methylphenyl)ethanone
CID 64636301
1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone
CID 64639325
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64640924
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
2-(2-fluorophenyl)sulfinyl-1-(2-methylphenyl)ethanone
CID 64637840
1-butylsulfinyl-4-nitrobenzene
CID 12617400
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene
CID 10757843
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone?
The IUPAC name of 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone (CID 64638918) is 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone.
What is the SMILES notation for 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone?
The canonical SMILES for 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone is Cc1ccccc1C(=O)CS(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone?
The InChIKey is XYTDPWZYZMLQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-11-4-2-3-5-14(11)15(17)10-21(20)13-8-6-12(7-9-13)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone?
1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone has a molecular weight of 303.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone is sourced from PubChem (CID 64638918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).