3-(3-phenylpropylsulfanyl)propanoic acid

C12H16O2S — CID 24691537

IUPAC3-(3-phenylpropylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCCc1ccccc1
InChIInChI=1S/C12H16O2S/c13-12(14)8-10-15-9-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,13,14)
InChIKeyMGNDEAPFTKSZBY-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.83
Rot. Bonds7

About 3-(3-phenylpropylsulfanyl)propanoic acid

3-(3-phenylpropylsulfanyl)propanoic acid (PubChem CID 24691537) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-(3-phenylpropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3-phenylpropylsulfanyl)propanoic acid
PubChem CID24691537
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name3-(3-phenylpropylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCCc1ccccc1
InChIInChI=1S/C12H16O2S/c13-12(14)8-10-15-9-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,13,14)
InChIKeyMGNDEAPFTKSZBY-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid
CID 43091329
15-phenylpentadecanoic acid
CID 2737151
4-benzylsulfanylbutanoic acid
CID 22388924
3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
CID 70572078
lanthanum;3-phenylpropanoic acid
CID 174887955
2-(4-phenylbutylsulfanyl)acetamide
CID 10799130
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
CID 114333733
S-(3-phenylpropyl) ethanethioate
CID 11008825
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropylsulfanyl)propanoic acid?
The IUPAC name of 3-(3-phenylpropylsulfanyl)propanoic acid (CID 24691537) is 3-(3-phenylpropylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3-phenylpropylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3-phenylpropylsulfanyl)propanoic acid is O=C(O)CCSCCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropylsulfanyl)propanoic acid?
The InChIKey is MGNDEAPFTKSZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c13-12(14)8-10-15-9-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,13,14).
What are the key properties of 3-(3-phenylpropylsulfanyl)propanoic acid?
3-(3-phenylpropylsulfanyl)propanoic acid has a molecular weight of 224.33 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropylsulfanyl)propanoic acid is sourced from PubChem (CID 24691537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).