1-ethylsulfanyl-4-methylphthalazine

C11H12N2S — CID 5310658

IUPAC1-ethylsulfanyl-4-methylphthalazine
SMILESCCSc1nnc(C)c2ccccc12
InChIInChI=1S/C11H12N2S/c1-3-14-11-10-7-5-4-6-9(10)8(2)12-13-11/h4-7H,3H2,1-2H3
InChIKeyHZGCTVUFCKNHOP-UHFFFAOYSA-N
MW204.30 g/mol
LogP3.05
Rot. Bonds2

About 1-ethylsulfanyl-4-methylphthalazine

1-ethylsulfanyl-4-methylphthalazine (PubChem CID 5310658) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-methylphthalazine.

Molecular Properties

Compound Name1-ethylsulfanyl-4-methylphthalazine
PubChem CID5310658
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name1-ethylsulfanyl-4-methylphthalazine
SMILESCCSc1nnc(C)c2ccccc12
InChIInChI=1S/C11H12N2S/c1-3-14-11-10-7-5-4-6-9(10)8(2)12-13-11/h4-7H,3H2,1-2H3
InChIKeyHZGCTVUFCKNHOP-UHFFFAOYSA-N
XLogP3.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-methylphthalazine?
The IUPAC name of 1-ethylsulfanyl-4-methylphthalazine (CID 5310658) is 1-ethylsulfanyl-4-methylphthalazine.
What is the SMILES notation for 1-ethylsulfanyl-4-methylphthalazine?
The canonical SMILES for 1-ethylsulfanyl-4-methylphthalazine is CCSc1nnc(C)c2ccccc12.
What is the InChIKey of 1-ethylsulfanyl-4-methylphthalazine?
The InChIKey is HZGCTVUFCKNHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-3-14-11-10-7-5-4-6-9(10)8(2)12-13-11/h4-7H,3H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-4-methylphthalazine?
1-ethylsulfanyl-4-methylphthalazine has a molecular weight of 204.30 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-methylphthalazine is sourced from PubChem (CID 5310658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).