2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid

C10H14N2O2S — CID 115000344

IUPAC2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCCC(C)(Sc1nccc(C)n1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-4-10(3,8(13)14)15-9-11-6-5-7(2)12-9/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeySNIMKJZOEVPCPB-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.13
Rot. Bonds4

About 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid

2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid (PubChem CID 115000344) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid
PubChem CID115000344
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCCC(C)(Sc1nccc(C)n1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-4-10(3,8(13)14)15-9-11-6-5-7(2)12-9/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeySNIMKJZOEVPCPB-UHFFFAOYSA-N
XLogP2.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid (CID 115000344) is 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid is CCC(C)(Sc1nccc(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The InChIKey is SNIMKJZOEVPCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-4-10(3,8(13)14)15-9-11-6-5-7(2)12-9/h5-6H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid?
2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 115000344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).