1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C11H14N2OS — CID 845529

IUPAC1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)C2CC2)n1
InChIInChI=1S/C11H14N2OS/c1-7-5-8(2)13-11(12-7)15-6-10(14)9-3-4-9/h5,9H,3-4,6H2,1-2H3
InChIKeyRBETWEFFJPQBFE-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.16
Rot. Bonds4

About 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 845529) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID845529
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)C2CC2)n1
InChIInChI=1S/C11H14N2OS/c1-7-5-8(2)13-11(12-7)15-6-10(14)9-3-4-9/h5,9H,3-4,6H2,1-2H3
InChIKeyRBETWEFFJPQBFE-UHFFFAOYSA-N
XLogP2.16
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid
CID 41567
Methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetate
CID 809277
(4,6-Dimethylpyrimidin-2-ylsulfanyl)acetic acid ethyl ester
CID 2179971
2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetamide
CID 840853
2-(4,6-Dimethylpyrimidin-2-yl)sulfanylethanol
CID 587836
3-[(4,6-dimethyl-2-pyrimidinyl)thio]-N,N-dimethylpropanamide
CID 653464
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-butyric acid
CID 2917118
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-propionic acid
CID 2772428
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 975959
3-(4,6-Dimethylpyrimidin-2-yl)sulfanyloxolan-2-one
CID 2947255
1-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 975578
2-(4,6-Dimethylpyrimidin-2-ylthio)cyclohexan-1-one
CID 3147139

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 845529) is 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)C2CC2)n1.
What is the InChIKey of 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is RBETWEFFJPQBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-7-5-8(2)13-11(12-7)15-6-10(14)9-3-4-9/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 222.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 845529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).