2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one

C8H10N2OS — CID 122413191

IUPAC2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one
SMILESCc1cc(=O)n(/C=C\S)c(C)n1
InChIInChI=1S/C8H10N2OS/c1-6-5-8(11)10(3-4-12)7(2)9-6/h3-5,12H,1-2H3/b4-3-
InChIKeyZXIFXQNTPLJJRM-ARJAWSKDSA-N
MW182.25 g/mol
LogP1.22
Rot. Bonds1

About 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one

2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one (PubChem CID 122413191) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one
PubChem CID122413191
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one
SMILESCc1cc(=O)n(/C=C\S)c(C)n1
InChIInChI=1S/C8H10N2OS/c1-6-5-8(11)10(3-4-12)7(2)9-6/h3-5,12H,1-2H3/b4-3-
InChIKeyZXIFXQNTPLJJRM-ARJAWSKDSA-N
XLogP1.22
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one?
The IUPAC name of 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one (CID 122413191) is 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one?
The canonical SMILES for 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one is Cc1cc(=O)n(/C=C\S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one?
The InChIKey is ZXIFXQNTPLJJRM-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-6-5-8(11)10(3-4-12)7(2)9-6/h3-5,12H,1-2H3/b4-3-.
What are the key properties of 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one?
2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one has a molecular weight of 182.25 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[(Z)-2-sulfanylethenyl]pyrimidin-4-one is sourced from PubChem (CID 122413191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).