1-methoxy-4-prop-2-enylsulfanylphthalazine

C12H12N2OS — CID 10198535

IUPAC1-methoxy-4-prop-2-enylsulfanylphthalazine
SMILESC=CCSc1nnc(OC)c2ccccc12
InChIInChI=1S/C12H12N2OS/c1-3-8-16-12-10-7-5-4-6-9(10)11(15-2)13-14-12/h3-7H,1,8H2,2H3
InChIKeyQQDJORIXJXTMRU-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.92
Rot. Bonds4

About 1-methoxy-4-prop-2-enylsulfanylphthalazine

1-methoxy-4-prop-2-enylsulfanylphthalazine (PubChem CID 10198535) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-methoxy-4-prop-2-enylsulfanylphthalazine.

Molecular Properties

Compound Name1-methoxy-4-prop-2-enylsulfanylphthalazine
PubChem CID10198535
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name1-methoxy-4-prop-2-enylsulfanylphthalazine
SMILESC=CCSc1nnc(OC)c2ccccc12
InChIInChI=1S/C12H12N2OS/c1-3-8-16-12-10-7-5-4-6-9(10)11(15-2)13-14-12/h3-7H,1,8H2,2H3
InChIKeyQQDJORIXJXTMRU-UHFFFAOYSA-N
XLogP2.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-prop-2-enylsulfanylphthalazine?
The IUPAC name of 1-methoxy-4-prop-2-enylsulfanylphthalazine (CID 10198535) is 1-methoxy-4-prop-2-enylsulfanylphthalazine.
What is the SMILES notation for 1-methoxy-4-prop-2-enylsulfanylphthalazine?
The canonical SMILES for 1-methoxy-4-prop-2-enylsulfanylphthalazine is C=CCSc1nnc(OC)c2ccccc12.
What is the InChIKey of 1-methoxy-4-prop-2-enylsulfanylphthalazine?
The InChIKey is QQDJORIXJXTMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-3-8-16-12-10-7-5-4-6-9(10)11(15-2)13-14-12/h3-7H,1,8H2,2H3.
What are the key properties of 1-methoxy-4-prop-2-enylsulfanylphthalazine?
1-methoxy-4-prop-2-enylsulfanylphthalazine has a molecular weight of 232.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-prop-2-enylsulfanylphthalazine is sourced from PubChem (CID 10198535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).