2-nitro-5-sulfanylphenol

C6H5NO3S — CID 57204619

IUPAC2-nitro-5-sulfanylphenol
SMILESO=[N+]([O-])c1ccc(S)cc1O
InChIInChI=1S/C6H5NO3S/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,8,11H
InChIKeyBDFDUQZJUVRHGA-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.59
Rot. Bonds1

About 2-nitro-5-sulfanylphenol

2-nitro-5-sulfanylphenol (PubChem CID 57204619) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 2-nitro-5-sulfanylphenol.

Molecular Properties

Compound Name2-nitro-5-sulfanylphenol
PubChem CID57204619
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name2-nitro-5-sulfanylphenol
SMILESO=[N+]([O-])c1ccc(S)cc1O
InChIInChI=1S/C6H5NO3S/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,8,11H
InChIKeyBDFDUQZJUVRHGA-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

CID 131882464
CID 131882464
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate
CID 57012042
4-nitro-3-sulfanylphenol
CID 91873870
4-amino-3-nitrobenzenethiol
CID 11423822
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757
ethane;5-methoxy-2-nitrophenol
CID 143133372
5-(4-chlorophenyl)-2-nitrophenol
CID 165357612
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
(2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate
CID 166436401
5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol
CID 139639931
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-sulfanylphenol?
The IUPAC name of 2-nitro-5-sulfanylphenol (CID 57204619) is 2-nitro-5-sulfanylphenol.
What is the SMILES notation for 2-nitro-5-sulfanylphenol?
The canonical SMILES for 2-nitro-5-sulfanylphenol is O=[N+]([O-])c1ccc(S)cc1O.
What is the InChIKey of 2-nitro-5-sulfanylphenol?
The InChIKey is BDFDUQZJUVRHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,8,11H.
What are the key properties of 2-nitro-5-sulfanylphenol?
2-nitro-5-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 2-nitro-5-sulfanylphenol is sourced from PubChem (CID 57204619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).