3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C9H12N2O3S — CID 105355101

IUPAC3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(C)C(Sc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5(2)8(9(13)14)15-7-3-6(12)10-4-11-7/h3-5,8H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyYEHQCJXXBZPORA-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.97
Rot. Bonds4

About 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 105355101) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID105355101
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(C)C(Sc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5(2)8(9(13)14)15-7-3-6(12)10-4-11-7/h3-5,8H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyYEHQCJXXBZPORA-UHFFFAOYSA-N
XLogP0.97
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid with MolForge

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Related Compounds

2-methyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
CID 79391684
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354805
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355059
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355162
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355198
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355278
3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355347
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355350
3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573944
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573954
2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114574067
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574068

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 105355101) is 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CC(C)C(Sc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is YEHQCJXXBZPORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(2)8(9(13)14)15-7-3-6(12)10-4-11-7/h3-5,8H,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 105355101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).