2-(4-propan-2-ylsulfanylphenyl)propanoic acid

C12H16O2S — CID 3075986

IUPAC2-(4-propan-2-ylsulfanylphenyl)propanoic acid
SMILESCC(C)Sc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C12H16O2S/c1-8(2)15-11-6-4-10(5-7-11)9(3)12(13)14/h4-9H,1-3H3,(H,13,14)
InChIKeyROMJDXPPIZDMLO-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.38
Rot. Bonds4

About 2-(4-propan-2-ylsulfanylphenyl)propanoic acid

2-(4-propan-2-ylsulfanylphenyl)propanoic acid (PubChem CID 3075986) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)propanoic acid
PubChem CID3075986
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)propanoic acid
SMILESCC(C)Sc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C12H16O2S/c1-8(2)15-11-6-4-10(5-7-11)9(3)12(13)14/h4-9H,1-3H3,(H,13,14)
InChIKeyROMJDXPPIZDMLO-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)propanoic acid (CID 3075986) is 2-(4-propan-2-ylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)propanoic acid is CC(C)Sc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)propanoic acid?
The InChIKey is ROMJDXPPIZDMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8(2)15-11-6-4-10(5-7-11)9(3)12(13)14/h4-9H,1-3H3,(H,13,14).
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)propanoic acid?
2-(4-propan-2-ylsulfanylphenyl)propanoic acid has a molecular weight of 224.32 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 3075986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).