2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one

C9H12N2OS — CID 155374683

IUPAC2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCSn1ncc2c(c1=O)CCCC2
InChIInChI=1S/C9H12N2OS/c1-13-11-9(12)8-5-3-2-4-7(8)6-10-11/h6H,2-5H2,1H3
InChIKeyNGUCZQBJHWKVNV-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.25
Rot. Bonds1

About 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one

2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 155374683) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID155374683
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCSn1ncc2c(c1=O)CCCC2
InChIInChI=1S/C9H12N2OS/c1-13-11-9(12)8-5-3-2-4-7(8)6-10-11/h6H,2-5H2,1H3
InChIKeyNGUCZQBJHWKVNV-UHFFFAOYSA-N
XLogP1.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one (CID 155374683) is 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one is CSn1ncc2c(c1=O)CCCC2.
What is the InChIKey of 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is NGUCZQBJHWKVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-13-11-9(12)8-5-3-2-4-7(8)6-10-11/h6H,2-5H2,1H3.
What are the key properties of 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one?
2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 196.27 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 155374683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).