1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene

C15H15NO2S — CID 69420545

IUPAC1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESCc1cc(C)cc(CSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H15NO2S/c1-11-7-12(2)9-13(8-11)10-19-15-5-3-14(4-6-15)16(17)18/h3-9H,10H2,1-2H3
InChIKeyMNVDXGULPQRMEP-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.50
Rot. Bonds4

About 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene

1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene (PubChem CID 69420545) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
PubChem CID69420545
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESCc1cc(C)cc(CSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H15NO2S/c1-11-7-12(2)9-13(8-11)10-19-15-5-3-14(4-6-15)16(17)18/h3-9H,10H2,1-2H3
InChIKeyMNVDXGULPQRMEP-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-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926016
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol
CID 167638393
7-methyl-2-[(4-nitrophenyl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 54457383
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
1-butylsulfanyl-4-nitrobenzene
CID 12617397

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene?
The IUPAC name of 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene (CID 69420545) is 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene is Cc1cc(C)cc(CSc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene?
The InChIKey is MNVDXGULPQRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11-7-12(2)9-13(8-11)10-19-15-5-3-14(4-6-15)16(17)18/h3-9H,10H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene?
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]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 1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 69420545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).