4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol

C13H12N2O2S — CID 170479276

IUPAC4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol
SMILESO=[N+]([O-])c1ccc(C=CCCS)c2ccncc12
InChIInChI=1S/C13H12N2O2S/c16-15(17)13-5-4-10(3-1-2-8-18)11-6-7-14-9-12(11)13/h1,3-7,9,18H,2,8H2
InChIKeyLTQNNKOOUYCPGK-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.48
Rot. Bonds4

About 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol

4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol (PubChem CID 170479276) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol
PubChem CID170479276
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol
SMILESO=[N+]([O-])c1ccc(C=CCCS)c2ccncc12
InChIInChI=1S/C13H12N2O2S/c16-15(17)13-5-4-10(3-1-2-8-18)11-6-7-14-9-12(11)13/h1,3-7,9,18H,2,8H2
InChIKeyLTQNNKOOUYCPGK-UHFFFAOYSA-N
XLogP3.48
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.48
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol (CID 170479276) is 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol is O=[N+]([O-])c1ccc(C=CCCS)c2ccncc12.
What is the InChIKey of 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol?
The InChIKey is LTQNNKOOUYCPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-15(17)13-5-4-10(3-1-2-8-18)11-6-7-14-9-12(11)13/h1,3-7,9,18H,2,8H2.
What are the key properties of 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol?
4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol has a molecular weight of 260.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170479276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).