5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one

C8H8N2OS — CID 160734702

IUPAC5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1c(C)cc(=O)[nH]c1SC
InChIInChI=1S/C8H8N2OS/c1-5-4-6(11)10-8(12-3)7(5)9-2/h4H,1,3H3,(H,10,11)
InChIKeyJOTTZVJGSHDSOA-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.96
Rot. Bonds1

About 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one

5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one (PubChem CID 160734702) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one
PubChem CID160734702
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1c(C)cc(=O)[nH]c1SC
InChIInChI=1S/C8H8N2OS/c1-5-4-6(11)10-8(12-3)7(5)9-2/h4H,1,3H3,(H,10,11)
InChIKeyJOTTZVJGSHDSOA-UHFFFAOYSA-N
XLogP1.96
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one?
The IUPAC name of 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one (CID 160734702) is 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one?
The canonical SMILES for 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one is [C-]#[N+]c1c(C)cc(=O)[nH]c1SC.
What is the InChIKey of 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one?
The InChIKey is JOTTZVJGSHDSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-5-4-6(11)10-8(12-3)7(5)9-2/h4H,1,3H3,(H,10,11).
What are the key properties of 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one?
5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one has a molecular weight of 180.23 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-4-methyl-6-methylsulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 160734702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).