3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one

C14H18N2OS — CID 5057816

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1cc(C)nc(SC2=CC(=O)CC(C)(C)C2)n1
InChIInChI=1S/C14H18N2OS/c1-9-5-10(2)16-13(15-9)18-12-6-11(17)7-14(3,4)8-12/h5-6H,7-8H2,1-4H3
InChIKeyIOPIDGQWMLISQA-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.46
Rot. Bonds2

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 5057816) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one
PubChem CID5057816
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1cc(C)nc(SC2=CC(=O)CC(C)(C)C2)n1
InChIInChI=1S/C14H18N2OS/c1-9-5-10(2)16-13(15-9)18-12-6-11(17)7-14(3,4)8-12/h5-6H,7-8H2,1-4H3
InChIKeyIOPIDGQWMLISQA-UHFFFAOYSA-N
XLogP3.46
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one (CID 5057816) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one is Cc1cc(C)nc(SC2=CC(=O)CC(C)(C)C2)n1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is IOPIDGQWMLISQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9-5-10(2)16-13(15-9)18-12-6-11(17)7-14(3,4)8-12/h5-6H,7-8H2,1-4H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 262.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 5057816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).