1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene

C8H7NO3S — CID 143668181

IUPAC1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(/C=C/SO)cc1
InChIInChI=1S/C8H7NO3S/c10-9(11)8-3-1-7(2-4-8)5-6-13-12/h1-6,12H/b6-5+
InChIKeyAFPWGGJVYVCSGP-AATRIKPKSA-N
MW197.22 g/mol
LogP2.77
Rot. Bonds3

About 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene

1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene (PubChem CID 143668181) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene
PubChem CID143668181
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(/C=C/SO)cc1
InChIInChI=1S/C8H7NO3S/c10-9(11)8-3-1-7(2-4-8)5-6-13-12/h1-6,12H/b6-5+
InChIKeyAFPWGGJVYVCSGP-AATRIKPKSA-N
XLogP2.77
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene?
The IUPAC name of 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene (CID 143668181) is 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene?
The canonical SMILES for 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(/C=C/SO)cc1.
What is the InChIKey of 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene?
The InChIKey is AFPWGGJVYVCSGP-AATRIKPKSA-N. The full InChI is InChI=1S/C8H7NO3S/c10-9(11)8-3-1-7(2-4-8)5-6-13-12/h1-6,12H/b6-5+.
What are the key properties of 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene?
1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene has a molecular weight of 197.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene is sourced from PubChem (CID 143668181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).