3-methoxy-4-phenylsulfanylsulfinylcinnoline

C15H12N2O2S2 — CID 135007574

IUPAC3-methoxy-4-phenylsulfanylsulfinylcinnoline
SMILESCOc1nnc2ccccc2c1S(=O)Sc1ccccc1
InChIInChI=1S/C15H12N2O2S2/c1-19-15-14(12-9-5-6-10-13(12)16-17-15)21(18)20-11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyPNCLZNQMMFKRIB-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.45
Rot. Bonds4

About 3-methoxy-4-phenylsulfanylsulfinylcinnoline

3-methoxy-4-phenylsulfanylsulfinylcinnoline (PubChem CID 135007574) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-methoxy-4-phenylsulfanylsulfinylcinnoline.

Molecular Properties

Compound Name3-methoxy-4-phenylsulfanylsulfinylcinnoline
PubChem CID135007574
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name3-methoxy-4-phenylsulfanylsulfinylcinnoline
SMILESCOc1nnc2ccccc2c1S(=O)Sc1ccccc1
InChIInChI=1S/C15H12N2O2S2/c1-19-15-14(12-9-5-6-10-13(12)16-17-15)21(18)20-11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyPNCLZNQMMFKRIB-UHFFFAOYSA-N
XLogP3.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-phenylsulfanylsulfinylcinnoline?
The IUPAC name of 3-methoxy-4-phenylsulfanylsulfinylcinnoline (CID 135007574) is 3-methoxy-4-phenylsulfanylsulfinylcinnoline.
What is the SMILES notation for 3-methoxy-4-phenylsulfanylsulfinylcinnoline?
The canonical SMILES for 3-methoxy-4-phenylsulfanylsulfinylcinnoline is COc1nnc2ccccc2c1S(=O)Sc1ccccc1.
What is the InChIKey of 3-methoxy-4-phenylsulfanylsulfinylcinnoline?
The InChIKey is PNCLZNQMMFKRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-19-15-14(12-9-5-6-10-13(12)16-17-15)21(18)20-11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of 3-methoxy-4-phenylsulfanylsulfinylcinnoline?
3-methoxy-4-phenylsulfanylsulfinylcinnoline has a molecular weight of 316.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-phenylsulfanylsulfinylcinnoline is sourced from PubChem (CID 135007574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).