3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite

C9H10ClNO2S — CID 167047757

IUPAC3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite
SMILESO=Nc1cc(CCCSCl)ccc1O
InChIInChI=1S/C9H10ClNO2S/c10-14-5-1-2-7-3-4-9(12)8(6-7)11-13/h3-4,6,12H,1-2,5H2
InChIKeyVIAHJXAHWNTHSA-UHFFFAOYSA-N
MW231.70 g/mol
LogP3.61
Rot. Bonds5

About 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite

3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite (PubChem CID 167047757) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite.

Molecular Properties

Compound Name3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite
PubChem CID167047757
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite
SMILESO=Nc1cc(CCCSCl)ccc1O
InChIInChI=1S/C9H10ClNO2S/c10-14-5-1-2-7-3-4-9(12)8(6-7)11-13/h3-4,6,12H,1-2,5H2
InChIKeyVIAHJXAHWNTHSA-UHFFFAOYSA-N
XLogP3.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite?
The IUPAC name of 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite (CID 167047757) is 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite.
What is the SMILES notation for 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite?
The canonical SMILES for 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite is O=Nc1cc(CCCSCl)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite?
The InChIKey is VIAHJXAHWNTHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c10-14-5-1-2-7-3-4-9(12)8(6-7)11-13/h3-4,6,12H,1-2,5H2.
What are the key properties of 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite?
3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite has a molecular weight of 231.70 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-nitrosophenyl)propyl thiohypochlorite is sourced from PubChem (CID 167047757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).