3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid

C9H11FN2O2S — CID 142476095

IUPAC3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C9H11FN2O2S/c1-9(2,7(13)14)5-15-8-11-3-6(10)4-12-8/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyLSRZIQSMDIBSIW-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.82
Rot. Bonds4

About 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid

3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 142476095) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid
PubChem CID142476095
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C9H11FN2O2S/c1-9(2,7(13)14)5-15-8-11-3-6(10)4-12-8/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyLSRZIQSMDIBSIW-UHFFFAOYSA-N
XLogP1.82
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid (CID 142476095) is 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid is CC(C)(CSc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is LSRZIQSMDIBSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c1-9(2,7(13)14)5-15-8-11-3-6(10)4-12-8/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid?
3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 142476095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).