benzenethiol;1-methyl-4-nitrobenzene

C13H13NO2S — CID 159323045

IUPACbenzenethiol;1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1.Sc1ccccc1
InChIInChI=1S/C7H7NO2.C6H6S/c1-6-2-4-7(5-3-6)8(9)10;7-6-4-2-1-3-5-6/h2-5H,1H3;1-5,7H
InChIKeyLDZUWIJVAXNLCV-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.88
Rot. Bonds1

About benzenethiol;1-methyl-4-nitrobenzene

benzenethiol;1-methyl-4-nitrobenzene (PubChem CID 159323045) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is benzenethiol;1-methyl-4-nitrobenzene.

Molecular Properties

Compound Namebenzenethiol;1-methyl-4-nitrobenzene
PubChem CID159323045
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namebenzenethiol;1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1.Sc1ccccc1
InChIInChI=1S/C7H7NO2.C6H6S/c1-6-2-4-7(5-3-6)8(9)10;7-6-4-2-1-3-5-6/h2-5H,1H3;1-5,7H
InChIKeyLDZUWIJVAXNLCV-UHFFFAOYSA-N
XLogP3.88
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzenethiol;1,4-dinitrobenzene
CID 174543198
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol
CID 174336882
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
benzenethiol;ethane;4-methylbenzenethiol
CID 144560916
4-methylphenol;4-nitrophenol
CID 68529378
ethanol;1-methyl-4-nitrobenzene
CID 91088173
CID 136734347
CID 136734347
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433

Frequently Asked Questions

What is the IUPAC name of benzenethiol;1-methyl-4-nitrobenzene?
The IUPAC name of benzenethiol;1-methyl-4-nitrobenzene (CID 159323045) is benzenethiol;1-methyl-4-nitrobenzene.
What is the SMILES notation for benzenethiol;1-methyl-4-nitrobenzene?
The canonical SMILES for benzenethiol;1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1.Sc1ccccc1.
What is the InChIKey of benzenethiol;1-methyl-4-nitrobenzene?
The InChIKey is LDZUWIJVAXNLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H6S/c1-6-2-4-7(5-3-6)8(9)10;7-6-4-2-1-3-5-6/h2-5H,1H3;1-5,7H.
What are the key properties of benzenethiol;1-methyl-4-nitrobenzene?
benzenethiol;1-methyl-4-nitrobenzene has a molecular weight of 247.32 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;1-methyl-4-nitrobenzene is sourced from PubChem (CID 159323045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).