4-nitro-3-sulfanylphenol

C6H5NO3S — CID 91873870

IUPAC4-nitro-3-sulfanylphenol
SMILESO=[N+]([O-])c1ccc(O)cc1S
InChIInChI=1S/C6H5NO3S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,8,11H
InChIKeyNSYUVKDHCLZDLS-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.59
Rot. Bonds1

About 4-nitro-3-sulfanylphenol

4-nitro-3-sulfanylphenol (PubChem CID 91873870) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 4-nitro-3-sulfanylphenol.

Molecular Properties

Compound Name4-nitro-3-sulfanylphenol
PubChem CID91873870
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name4-nitro-3-sulfanylphenol
SMILESO=[N+]([O-])c1ccc(O)cc1S
InChIInChI=1S/C6H5NO3S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,8,11H
InChIKeyNSYUVKDHCLZDLS-UHFFFAOYSA-N
XLogP1.59
TPSA63.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 51.59
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5-hydroxy-2-nitrophenyl)mercury
CID 67545657
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
4-hydroxy-2-nitrophenolate
CID 36690956
3-amino-4-nitrophenol;ethane
CID 142035460
4-methyl-3-nitrophenol
CID 16271
2-nitro-5-sulfanylphenol
CID 57204619
3-(chloromethyl)-4-nitrophenol
CID 15065078
3-ethenyl-4-nitrophenol
CID 18352402
N,N-diethylethanamine;3,4-dinitrophenol
CID 71360717
3-(4-methylphenyl)-4-nitrophenol
CID 45098062
4-(4-hydroxy-2-nitrophenyl)sulfonyl-3-nitrophenol
CID 19786005
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-sulfanylphenol?
The IUPAC name of 4-nitro-3-sulfanylphenol (CID 91873870) is 4-nitro-3-sulfanylphenol.
What is the SMILES notation for 4-nitro-3-sulfanylphenol?
The canonical SMILES for 4-nitro-3-sulfanylphenol is O=[N+]([O-])c1ccc(O)cc1S.
What is the InChIKey of 4-nitro-3-sulfanylphenol?
The InChIKey is NSYUVKDHCLZDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,8,11H.
What are the key properties of 4-nitro-3-sulfanylphenol?
4-nitro-3-sulfanylphenol has a molecular weight of 171.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-sulfanylphenol is sourced from PubChem (CID 91873870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).