4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene

C14H13NO4S2 — CID 133389738

IUPAC4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene
SMILESCc1ccc(Sc2ccccc2S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO4S2/c1-10-7-8-12(11(9-10)15(16)17)20-13-5-3-4-6-14(13)21(2,18)19/h3-9H,1-2H3
InChIKeyDJYOYDLJQMMOSE-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.46
Rot. Bonds4

About 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene

4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene (PubChem CID 133389738) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene
PubChem CID133389738
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene
SMILESCc1ccc(Sc2ccccc2S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO4S2/c1-10-7-8-12(11(9-10)15(16)17)20-13-5-3-4-6-14(13)21(2,18)19/h3-9H,1-2H3
InChIKeyDJYOYDLJQMMOSE-UHFFFAOYSA-N
XLogP3.46
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene
CID 133393038
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene (CID 133389738) is 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene is Cc1ccc(Sc2ccccc2S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene?
The InChIKey is DJYOYDLJQMMOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-10-7-8-12(11(9-10)15(16)17)20-13-5-3-4-6-14(13)21(2,18)19/h3-9H,1-2H3.
What are the key properties of 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene?
4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene has a molecular weight of 323.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 133389738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).