(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid

C10H12O2S — CID 141071561

IUPAC(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
SMILESC[C@@H](C(=O)O)c1ccc(CS)cc1
InChIInChI=1S/C10H12O2S/c1-7(10(11)12)9-4-2-8(6-13)3-5-9/h2-5,7,13H,6H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyPOMIMOMVQDYRJN-SSDOTTSWSA-N
MW196.27 g/mol
LogP2.30
Rot. Bonds3

About (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid

(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid (PubChem CID 141071561) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
PubChem CID141071561
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
SMILESC[C@@H](C(=O)O)c1ccc(CS)cc1
InChIInChI=1S/C10H12O2S/c1-7(10(11)12)9-4-2-8(6-13)3-5-9/h2-5,7,13H,6H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyPOMIMOMVQDYRJN-SSDOTTSWSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
2-(4-propylphenyl)propanoic acid
CID 14880971
2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid
CID 19784782
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390
CID 169425922
CID 169425922
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-[4-(ethoxymethyl)phenyl]propanoic acid
CID 83883711
2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid
CID 59015002
calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 173436879

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid (CID 141071561) is (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid is C[C@@H](C(=O)O)c1ccc(CS)cc1.
What is the InChIKey of (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid?
The InChIKey is POMIMOMVQDYRJN-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7(10(11)12)9-4-2-8(6-13)3-5-9/h2-5,7,13H,6H2,1H3,(H,11,12)/t7-/m1/s1.
What are the key properties of (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid?
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 141071561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).