2-(4-phenylbutylsulfanyl)propanoic acid

C13H18O2S — CID 114332941

IUPAC2-(4-phenylbutylsulfanyl)propanoic acid
SMILESCC(SCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-11(13(14)15)16-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,14,15)
InChIKeyTXPXHPABJYSFJF-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.22
Rot. Bonds7

About 2-(4-phenylbutylsulfanyl)propanoic acid

2-(4-phenylbutylsulfanyl)propanoic acid (PubChem CID 114332941) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(4-phenylbutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(4-phenylbutylsulfanyl)propanoic acid
PubChem CID114332941
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(4-phenylbutylsulfanyl)propanoic acid
SMILESCC(SCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-11(13(14)15)16-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,14,15)
InChIKeyTXPXHPABJYSFJF-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.22
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

carbonic acid;pentylbenzene
CID 157127683
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
CID 114333733
2-methyl-7-phenylheptan-3-one
CID 13129845
butylbenzene;carbonic acid
CID 158278492
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-methyl-9-phenylnonan-3-one
CID 58366233
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
2-(4-phenylbutylsulfanyl)acetamide
CID 10799130
heptylbenzene;3-methylbutanoic acid
CID 155109045

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutylsulfanyl)propanoic acid?
The IUPAC name of 2-(4-phenylbutylsulfanyl)propanoic acid (CID 114332941) is 2-(4-phenylbutylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(4-phenylbutylsulfanyl)propanoic acid?
The canonical SMILES for 2-(4-phenylbutylsulfanyl)propanoic acid is CC(SCCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(4-phenylbutylsulfanyl)propanoic acid?
The InChIKey is TXPXHPABJYSFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-11(13(14)15)16-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,14,15).
What are the key properties of 2-(4-phenylbutylsulfanyl)propanoic acid?
2-(4-phenylbutylsulfanyl)propanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutylsulfanyl)propanoic acid is sourced from PubChem (CID 114332941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).