1-benzylsulfanyl-4-methyl-2-nitrobenzene

C14H13NO2S — CID 59110956

IUPAC1-benzylsulfanyl-4-methyl-2-nitrobenzene
SMILESCc1ccc(SCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO2S/c1-11-7-8-14(13(9-11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyJMPZNXSGGGZASS-UHFFFAOYSA-N
MW259.33 g/mol
LogP4.20
Rot. Bonds4

About 1-benzylsulfanyl-4-methyl-2-nitrobenzene

1-benzylsulfanyl-4-methyl-2-nitrobenzene (PubChem CID 59110956) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-4-methyl-2-nitrobenzene
PubChem CID59110956
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-benzylsulfanyl-4-methyl-2-nitrobenzene
SMILESCc1ccc(SCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO2S/c1-11-7-8-14(13(9-11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyJMPZNXSGGGZASS-UHFFFAOYSA-N
XLogP4.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 54.20
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

4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
2-(4-methyl-2-nitrophenyl)sulfanylethanol
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CID 112786293
5-[(4-benzylsulfanyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598842
1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
CID 66113438
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium
CID 9283433
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid
CID 59451769
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
CID 155676069
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline
CID 130303137

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-4-methyl-2-nitrobenzene?
The IUPAC name of 1-benzylsulfanyl-4-methyl-2-nitrobenzene (CID 59110956) is 1-benzylsulfanyl-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-benzylsulfanyl-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-benzylsulfanyl-4-methyl-2-nitrobenzene is Cc1ccc(SCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-benzylsulfanyl-4-methyl-2-nitrobenzene?
The InChIKey is JMPZNXSGGGZASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-11-7-8-14(13(9-11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-benzylsulfanyl-4-methyl-2-nitrobenzene?
1-benzylsulfanyl-4-methyl-2-nitrobenzene has a molecular weight of 259.33 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-methyl-2-nitrobenzene is sourced from PubChem (CID 59110956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).