6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid

C21H26O2S — CID 15667434

IUPAC6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C21H26O2S/c22-21(23)12-5-2-6-17-24-20-15-13-19(14-16-20)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,13-16H,2,5-7,10-12,17H2,(H,22,23)
InChIKeyMMGXELIVIIVQMG-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.60
Rot. Bonds11

About 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid

6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid (PubChem CID 15667434) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid
PubChem CID15667434
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C21H26O2S/c22-21(23)12-5-2-6-17-24-20-15-13-19(14-16-20)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,13-16H,2,5-7,10-12,17H2,(H,22,23)
InChIKeyMMGXELIVIIVQMG-UHFFFAOYSA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.60
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

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
2,2'-Sulfanediylbis(phenylacetic acid)
CID 269264
4-(Methylthio)phenylacetic acid
CID 4983912
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
3-((4-Methylphenyl)thio)propionic acid
CID 83694
3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
4-(4-Methylphenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 2729589
3-(Biphenyl-4-sulfonyl)-propionic acid
CID 515130
3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
CID 9868007
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
7-[2-(3-Phenyl-propyl)-thiophen-3-yl]-heptanoic acid
CID 15666577

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid?
The IUPAC name of 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid (CID 15667434) is 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid?
The canonical SMILES for 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid is O=C(O)CCCCCSc1ccc(CCCc2ccccc2)cc1.
What is the InChIKey of 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid?
The InChIKey is MMGXELIVIIVQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c22-21(23)12-5-2-6-17-24-20-15-13-19(14-16-20)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,13-16H,2,5-7,10-12,17H2,(H,22,23).
What are the key properties of 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid?
6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid has a molecular weight of 342.50 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 15667434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).