2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one

C12H16N2OS — CID 60627063

IUPAC2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one
SMILESCc1nc(SC2CCCC2=O)nc(C)c1C
InChIInChI=1S/C12H16N2OS/c1-7-8(2)13-12(14-9(7)3)16-11-6-4-5-10(11)15/h11H,4-6H2,1-3H3
InChIKeyORKBPFACWYCWBA-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.62
Rot. Bonds2

About 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one

2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one (PubChem CID 60627063) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one.

Molecular Properties

Compound Name2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one
PubChem CID60627063
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one
SMILESCc1nc(SC2CCCC2=O)nc(C)c1C
InChIInChI=1S/C12H16N2OS/c1-7-8(2)13-12(14-9(7)3)16-11-6-4-5-10(11)15/h11H,4-6H2,1-3H3
InChIKeyORKBPFACWYCWBA-UHFFFAOYSA-N
XLogP2.62
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one?
The IUPAC name of 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one (CID 60627063) is 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one.
What is the SMILES notation for 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one?
The canonical SMILES for 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one is Cc1nc(SC2CCCC2=O)nc(C)c1C.
What is the InChIKey of 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one?
The InChIKey is ORKBPFACWYCWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-7-8(2)13-12(14-9(7)3)16-11-6-4-5-10(11)15/h11H,4-6H2,1-3H3.
What are the key properties of 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one?
2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one has a molecular weight of 236.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one is sourced from PubChem (CID 60627063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).