2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid

C14H14N2O2S — CID 54765489

IUPAC2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccncc1)C(=O)O
InChIInChI=1S/C14H14N2O2S/c1-14(2,13(17)18)19-12-5-8-16-9-11(12)10-3-6-15-7-4-10/h3-9H,1-2H3,(H,17,18)
InChIKeyXIYXNBSPACSWJR-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.10
Rot. Bonds4

About 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid

2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid (PubChem CID 54765489) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
PubChem CID54765489
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccncc1)C(=O)O
InChIInChI=1S/C14H14N2O2S/c1-14(2,13(17)18)19-12-5-8-16-9-11(12)10-3-6-15-7-4-10/h3-9H,1-2H3,(H,17,18)
InChIKeyXIYXNBSPACSWJR-UHFFFAOYSA-N
XLogP3.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid (CID 54765489) is 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid is CC(C)(Sc1ccncc1-c1ccncc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is XIYXNBSPACSWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-14(2,13(17)18)19-12-5-8-16-9-11(12)10-3-6-15-7-4-10/h3-9H,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?
2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 274.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 54765489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).