1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one

C12H18N2OS — CID 975578

IUPAC1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCc1cc(C)nc(SCC(=O)C(C)(C)C)n1
InChIInChI=1S/C12H18N2OS/c1-8-6-9(2)14-11(13-8)16-7-10(15)12(3,4)5/h6H,7H2,1-5H3
InChIKeyFNXVDJGGZAWCOJ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.80
Rot. Bonds3

About 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one

1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 975578) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one
PubChem CID975578
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCc1cc(C)nc(SCC(=O)C(C)(C)C)n1
InChIInChI=1S/C12H18N2OS/c1-8-6-9(2)14-11(13-8)16-7-10(15)12(3,4)5/h6H,7H2,1-5H3
InChIKeyFNXVDJGGZAWCOJ-UHFFFAOYSA-N
XLogP2.80
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one (CID 975578) is 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one is Cc1cc(C)nc(SCC(=O)C(C)(C)C)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is FNXVDJGGZAWCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8-6-9(2)14-11(13-8)16-7-10(15)12(3,4)5/h6H,7H2,1-5H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one?
1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 238.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 975578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).