3-(8-phenyloctan-3-ylsulfanyl)propanoic acid

C17H26O2S — CID 174249496

IUPAC3-(8-phenyloctan-3-ylsulfanyl)propanoic acid
SMILESCCC(CCCCCc1ccccc1)SCCC(=O)O
InChIInChI=1S/C17H26O2S/c1-2-16(20-14-13-17(18)19)12-8-4-7-11-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,18,19)
InChIKeyIIXUDGUPYDJQRU-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.78
Rot. Bonds11

About 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid

3-(8-phenyloctan-3-ylsulfanyl)propanoic acid (PubChem CID 174249496) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(8-phenyloctan-3-ylsulfanyl)propanoic acid
PubChem CID174249496
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name3-(8-phenyloctan-3-ylsulfanyl)propanoic acid
SMILESCCC(CCCCCc1ccccc1)SCCC(=O)O
InChIInChI=1S/C17H26O2S/c1-2-16(20-14-13-17(18)19)12-8-4-7-11-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,18,19)
InChIKeyIIXUDGUPYDJQRU-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.78
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-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
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CID 2737151
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3-(2-carboxyethylsulfanyl)hexadecanoic acid
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3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
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CID 18790157
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CID 157127683

Frequently Asked Questions

What is the IUPAC name of 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid?
The IUPAC name of 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid (CID 174249496) is 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid is CCC(CCCCCc1ccccc1)SCCC(=O)O.
What is the InChIKey of 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid?
The InChIKey is IIXUDGUPYDJQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-2-16(20-14-13-17(18)19)12-8-4-7-11-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,18,19).
What are the key properties of 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid?
3-(8-phenyloctan-3-ylsulfanyl)propanoic acid has a molecular weight of 294.46 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-phenyloctan-3-ylsulfanyl)propanoic acid is sourced from PubChem (CID 174249496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).