2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C15H14ClNO2S — CID 54767401

IUPAC2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H14ClNO2S/c1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10/h3-9H,1-2H3,(H,18,19)
InChIKeyRPIXNZXTUYNCOQ-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.36
Rot. Bonds4

About 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 54767401) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID54767401
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H14ClNO2S/c1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10/h3-9H,1-2H3,(H,18,19)
InChIKeyRPIXNZXTUYNCOQ-UHFFFAOYSA-N
XLogP4.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 54767401) is 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is RPIXNZXTUYNCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 307.80 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 54767401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).