1-methylsulfanylphthalazine

C9H8N2S — CID 600663

IUPAC1-methylsulfanylphthalazine
SMILESCSc1nncc2ccccc12
InChIInChI=1S/C9H8N2S/c1-12-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3
InChIKeyNNNCDYDQBKUQBR-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.35
Rot. Bonds1

About 1-methylsulfanylphthalazine

1-methylsulfanylphthalazine (PubChem CID 600663) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1-methylsulfanylphthalazine.

Molecular Properties

Compound Name1-methylsulfanylphthalazine
PubChem CID600663
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name1-methylsulfanylphthalazine
SMILESCSc1nncc2ccccc12
InChIInChI=1S/C9H8N2S/c1-12-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3
InChIKeyNNNCDYDQBKUQBR-UHFFFAOYSA-N
XLogP2.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phthalazine
CID 9207
4-(Methylthio)cinnoline
CID 236663
1-(Ethylsulfanyl)-4-methylphthalazine
CID 5310658
Phthalazine, 1-(phenylthio)-
CID 6410698
6-Methylphthalazine
CID 12679508
1-Methylphthalazine
CID 589029
4-(Ethylsulfanyl)cinnoline
CID 247548
6,7-Difluorophthalazine
CID 85812499
6-Fluorophthalazine
CID 119084530
1,4-Di(isopropyl-thio)phthalazine
CID 6412204
Acetic acid, 2-(1-phthalazinylthio)-
CID 3776754
Phthalazine 2-oxide
CID 87735

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylphthalazine?
The IUPAC name of 1-methylsulfanylphthalazine (CID 600663) is 1-methylsulfanylphthalazine.
What is the SMILES notation for 1-methylsulfanylphthalazine?
The canonical SMILES for 1-methylsulfanylphthalazine is CSc1nncc2ccccc12.
What is the InChIKey of 1-methylsulfanylphthalazine?
The InChIKey is NNNCDYDQBKUQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-12-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3.
What are the key properties of 1-methylsulfanylphthalazine?
1-methylsulfanylphthalazine has a molecular weight of 176.24 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylphthalazine is sourced from PubChem (CID 600663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).