3-[(3-nitro-4-pyridinyl)sulfanyl]phenol

C11H8N2O3S — CID 104590958

IUPAC3-[(3-nitro-4-pyridinyl)sulfanyl]phenol
SMILESO=[N+]([O-])c1cnccc1Sc1cccc(O)c1
InChIInChI=1S/C11H8N2O3S/c14-8-2-1-3-9(6-8)17-11-4-5-12-7-10(11)13(15)16/h1-7,14H
InChIKeySMHBVMHLZPLDDT-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.85
Rot. Bonds3

About 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol

3-[(3-nitro-4-pyridinyl)sulfanyl]phenol (PubChem CID 104590958) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol.

Molecular Properties

Compound Name3-[(3-nitro-4-pyridinyl)sulfanyl]phenol
PubChem CID104590958
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name3-[(3-nitro-4-pyridinyl)sulfanyl]phenol
SMILESO=[N+]([O-])c1cnccc1Sc1cccc(O)c1
InChIInChI=1S/C11H8N2O3S/c14-8-2-1-3-9(6-8)17-11-4-5-12-7-10(11)13(15)16/h1-7,14H
InChIKeySMHBVMHLZPLDDT-UHFFFAOYSA-N
XLogP2.85
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-nitroquinolin-4-yl)sulfanylphenol
CID 104590990
3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol
CID 116739624
3-(3-methyl-2-nitrophenyl)sulfanylphenol
CID 114041920
3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962
4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
CID 145339218
3-[(4-nitro-3-pyridinyl)amino]phenol
CID 22164899
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol
CID 104590911
2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile
CID 104576647
2-nitro-5-pyridin-4-ylsulfanylphenol
CID 137484908
3-[2-(2-nitrophenyl)ethylsulfanyl]phenol
CID 104590863

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol?
The IUPAC name of 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol (CID 104590958) is 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol.
What is the SMILES notation for 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol?
The canonical SMILES for 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol is O=[N+]([O-])c1cnccc1Sc1cccc(O)c1.
What is the InChIKey of 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol?
The InChIKey is SMHBVMHLZPLDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-8-2-1-3-9(6-8)17-11-4-5-12-7-10(11)13(15)16/h1-7,14H.
What are the key properties of 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol?
3-[(3-nitro-4-pyridinyl)sulfanyl]phenol has a molecular weight of 248.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-4-pyridinyl)sulfanyl]phenol is sourced from PubChem (CID 104590958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).