2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene

C15H15NO2S — CID 112786293

IUPAC2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
SMILESCc1ccc(SCc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H15NO2S/c1-11-7-8-15(12(2)9-11)19-10-13-5-3-4-6-14(13)16(17)18/h3-9H,10H2,1-2H3
InChIKeyXRRZIRGWVUYTAM-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.50
Rot. Bonds4

About 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene

2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene (PubChem CID 112786293) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene.

Molecular Properties

Compound Name2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
PubChem CID112786293
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
SMILESCc1ccc(SCc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H15NO2S/c1-11-7-8-15(12(2)9-11)19-10-13-5-3-4-6-14(13)16(17)18/h3-9H,10H2,1-2H3
InChIKeyXRRZIRGWVUYTAM-UHFFFAOYSA-N
XLogP4.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
CID 139661430
4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 79142140
(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
CID 174527331
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
CID 5154041
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide
CID 133291800
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene?
The IUPAC name of 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene (CID 112786293) is 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene.
What is the SMILES notation for 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene?
The canonical SMILES for 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene is Cc1ccc(SCc2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene?
The InChIKey is XRRZIRGWVUYTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11-7-8-15(12(2)9-11)19-10-13-5-3-4-6-14(13)16(17)18/h3-9H,10H2,1-2H3.
What are the key properties of 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene?
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene has a molecular weight of 273.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene is sourced from PubChem (CID 112786293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).