3-(4-nonylphenyl)sulfanylpropanoic acid

C18H28O2S — CID 71334384

IUPAC3-(4-nonylphenyl)sulfanylpropanoic acid
SMILESCCCCCCCCCc1ccc(SCCC(=O)O)cc1
InChIInChI=1S/C18H28O2S/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-15-14-18(19)20/h10-13H,2-9,14-15H2,1H3,(H,19,20)
InChIKeyKEMOXCNQNYODJM-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.55
Rot. Bonds12

About 3-(4-nonylphenyl)sulfanylpropanoic acid

3-(4-nonylphenyl)sulfanylpropanoic acid (PubChem CID 71334384) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-(4-nonylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-nonylphenyl)sulfanylpropanoic acid
PubChem CID71334384
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name3-(4-nonylphenyl)sulfanylpropanoic acid
SMILESCCCCCCCCCc1ccc(SCCC(=O)O)cc1
InChIInChI=1S/C18H28O2S/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-15-14-18(19)20/h10-13H,2-9,14-15H2,1H3,(H,19,20)
InChIKeyKEMOXCNQNYODJM-UHFFFAOYSA-N
XLogP5.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.55
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

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CID 139931899
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
3-[4-(4-heptylphenyl)phenyl]propanoic acid
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1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
sodium 2-(4-dodecylphenyl)sulfanylacetate
CID 139931915
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
7-(4-hexylphenoxy)heptanoic acid
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1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 151473865
4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid
CID 18954428
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
4-(4-hexylphenyl)butan-2-one
CID 67820742

Frequently Asked Questions

What is the IUPAC name of 3-(4-nonylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-nonylphenyl)sulfanylpropanoic acid (CID 71334384) is 3-(4-nonylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-nonylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-nonylphenyl)sulfanylpropanoic acid is CCCCCCCCCc1ccc(SCCC(=O)O)cc1.
What is the InChIKey of 3-(4-nonylphenyl)sulfanylpropanoic acid?
The InChIKey is KEMOXCNQNYODJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-15-14-18(19)20/h10-13H,2-9,14-15H2,1H3,(H,19,20).
What are the key properties of 3-(4-nonylphenyl)sulfanylpropanoic acid?
3-(4-nonylphenyl)sulfanylpropanoic acid has a molecular weight of 308.49 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nonylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 71334384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).