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

C16H17NO4S2 — CID 54765669

IUPAC2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C16H17NO4S2/c1-16(2,15(18)19)22-14-8-9-17-10-13(14)11-4-6-12(7-5-11)23(3,20)21/h4-10H,1-3H3,(H,18,19)
InChIKeyWCPXKUXAICZFLQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.11
Rot. Bonds5

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

2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 54765669) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
PubChem CID54765669
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C16H17NO4S2/c1-16(2,15(18)19)22-14-8-9-17-10-13(14)11-4-6-12(7-5-11)23(3,20)21/h4-10H,1-3H3,(H,18,19)
InChIKeyWCPXKUXAICZFLQ-UHFFFAOYSA-N
XLogP3.11
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (CID 54765669) is 2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid is CC(C)(Sc1ccncc1-c1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is WCPXKUXAICZFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-16(2,15(18)19)22-14-8-9-17-10-13(14)11-4-6-12(7-5-11)23(3,20)21/h4-10H,1-3H3,(H,18,19).
What are the key properties of 2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 351.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 54765669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).