nitrobenzene;sulfanol

C6H7NO3S — CID 174553859

IUPACnitrobenzene;sulfanol
SMILESO=[N+]([O-])c1ccccc1.OS
InChIInChI=1S/C6H5NO2.H2OS/c8-7(9)6-4-2-1-3-5-6;1-2/h1-5H;1-2H
InChIKeyMLNKYDFTESCFIY-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.98
Rot. Bonds1

About nitrobenzene;sulfanol

nitrobenzene;sulfanol (PubChem CID 174553859) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is nitrobenzene;sulfanol.

Molecular Properties

Compound Namenitrobenzene;sulfanol
PubChem CID174553859
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Namenitrobenzene;sulfanol
SMILESO=[N+]([O-])c1ccccc1.OS
InChIInChI=1S/C6H5NO2.H2OS/c8-7(9)6-4-2-1-3-5-6;1-2/h1-5H;1-2H
InChIKeyMLNKYDFTESCFIY-UHFFFAOYSA-N
XLogP1.98
TPSA63.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 68662598
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CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
carbonic acid;methane;nitrobenzene
CID 173344007
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
iron;methane;nitrobenzene
CID 175081715
carbamic acid;nitrobenzene
CID 66874578

Frequently Asked Questions

What is the IUPAC name of nitrobenzene;sulfanol?
The IUPAC name of nitrobenzene;sulfanol (CID 174553859) is nitrobenzene;sulfanol.
What is the SMILES notation for nitrobenzene;sulfanol?
The canonical SMILES for nitrobenzene;sulfanol is O=[N+]([O-])c1ccccc1.OS.
What is the InChIKey of nitrobenzene;sulfanol?
The InChIKey is MLNKYDFTESCFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.H2OS/c8-7(9)6-4-2-1-3-5-6;1-2/h1-5H;1-2H.
What are the key properties of nitrobenzene;sulfanol?
nitrobenzene;sulfanol has a molecular weight of 173.19 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene;sulfanol is sourced from PubChem (CID 174553859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).