4-pyrimidin-2-ylsulfanylpentan-2-one

C9H12N2OS — CID 64725871

IUPAC4-pyrimidin-2-ylsulfanylpentan-2-one
SMILESCC(=O)CC(C)Sc1ncccn1
InChIInChI=1S/C9H12N2OS/c1-7(12)6-8(2)13-9-10-4-3-5-11-9/h3-5,8H,6H2,1-2H3
InChIKeyXZFOZFFDVWLQTI-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.94
Rot. Bonds4

About 4-pyrimidin-2-ylsulfanylpentan-2-one

4-pyrimidin-2-ylsulfanylpentan-2-one (PubChem CID 64725871) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 4-pyrimidin-2-ylsulfanylpentan-2-one.

Molecular Properties

Compound Name4-pyrimidin-2-ylsulfanylpentan-2-one
PubChem CID64725871
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name4-pyrimidin-2-ylsulfanylpentan-2-one
SMILESCC(=O)CC(C)Sc1ncccn1
InChIInChI=1S/C9H12N2OS/c1-7(12)6-8(2)13-9-10-4-3-5-11-9/h3-5,8H,6H2,1-2H3
InChIKeyXZFOZFFDVWLQTI-UHFFFAOYSA-N
XLogP1.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-pyridin-2-ylsulfanylpentan-2-one
CID 64727463
2-(4-chlorobutan-2-ylsulfanyl)pyrimidine
CID 66137206
4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 64726478
methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate
CID 103670630
2-pyrimidin-2-ylsulfanylpentanoic acid
CID 83038269
1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 43412165
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
CID 61319672
N-[(4-methylphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 47119370
tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate
CID 64688515
(2S)-N-carbamoyl-2-pyrimidin-2-ylsulfanylpropanamide
CID 8024239
3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine
CID 62578838
(2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid
CID 1482810

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-ylsulfanylpentan-2-one?
The IUPAC name of 4-pyrimidin-2-ylsulfanylpentan-2-one (CID 64725871) is 4-pyrimidin-2-ylsulfanylpentan-2-one.
What is the SMILES notation for 4-pyrimidin-2-ylsulfanylpentan-2-one?
The canonical SMILES for 4-pyrimidin-2-ylsulfanylpentan-2-one is CC(=O)CC(C)Sc1ncccn1.
What is the InChIKey of 4-pyrimidin-2-ylsulfanylpentan-2-one?
The InChIKey is XZFOZFFDVWLQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-7(12)6-8(2)13-9-10-4-3-5-11-9/h3-5,8H,6H2,1-2H3.
What are the key properties of 4-pyrimidin-2-ylsulfanylpentan-2-one?
4-pyrimidin-2-ylsulfanylpentan-2-one has a molecular weight of 196.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-ylsulfanylpentan-2-one is sourced from PubChem (CID 64725871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).