1-sulfanylidene-4H-isoquinolin-3-one

C9H7NOS — CID 2752457

IUPAC1-sulfanylidene-4H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(=S)N1
InChIInChI=1S/C9H7NOS/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12)
InChIKeyOTNUPRBQDWRFGJ-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.03
Rot. Bonds

About 1-sulfanylidene-4H-isoquinolin-3-one

1-sulfanylidene-4H-isoquinolin-3-one (PubChem CID 2752457) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 1-sulfanylidene-4H-isoquinolin-3-one.

Molecular Properties

Compound Name1-sulfanylidene-4H-isoquinolin-3-one
PubChem CID2752457
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name1-sulfanylidene-4H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(=S)N1
InChIInChI=1S/C9H7NOS/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12)
InChIKeyOTNUPRBQDWRFGJ-UHFFFAOYSA-N
XLogP1.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylidene-4H-isoquinolin-3-one?
The IUPAC name of 1-sulfanylidene-4H-isoquinolin-3-one (CID 2752457) is 1-sulfanylidene-4H-isoquinolin-3-one.
What is the SMILES notation for 1-sulfanylidene-4H-isoquinolin-3-one?
The canonical SMILES for 1-sulfanylidene-4H-isoquinolin-3-one is O=C1Cc2ccccc2C(=S)N1.
What is the InChIKey of 1-sulfanylidene-4H-isoquinolin-3-one?
The InChIKey is OTNUPRBQDWRFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12).
What are the key properties of 1-sulfanylidene-4H-isoquinolin-3-one?
1-sulfanylidene-4H-isoquinolin-3-one has a molecular weight of 177.23 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylidene-4H-isoquinolin-3-one is sourced from PubChem (CID 2752457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).