2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one

C10H14N2OS — CID 146191551

IUPAC2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCSCn1ncc2c(c1=O)CCCC2
InChIInChI=1S/C10H14N2OS/c1-14-7-12-10(13)9-5-3-2-4-8(9)6-11-12/h6H,2-5,7H2,1H3
InChIKeyRAZVMVVKPZVOGJ-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.44
Rot. Bonds2

About 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one

2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 146191551) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID146191551
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCSCn1ncc2c(c1=O)CCCC2
InChIInChI=1S/C10H14N2OS/c1-14-7-12-10(13)9-5-3-2-4-8(9)6-11-12/h6H,2-5,7H2,1H3
InChIKeyRAZVMVVKPZVOGJ-UHFFFAOYSA-N
XLogP1.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one (CID 146191551) is 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one is CSCn1ncc2c(c1=O)CCCC2.
What is the InChIKey of 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is RAZVMVVKPZVOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-14-7-12-10(13)9-5-3-2-4-8(9)6-11-12/h6H,2-5,7H2,1H3.
What are the key properties of 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one?
2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 210.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 146191551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).