3-dodecan-3-ylsulfanylpropanoic acid

C15H30O2S — CID 150693246

IUPAC3-dodecan-3-ylsulfanylpropanoic acid
SMILESCCCCCCCCCC(CC)SCCC(=O)O
InChIInChI=1S/C15H30O2S/c1-3-5-6-7-8-9-10-11-14(4-2)18-13-12-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyJKIBWFABZYXUSH-UHFFFAOYSA-N
MW274.47 g/mol
LogP5.11
Rot. Bonds13

About 3-dodecan-3-ylsulfanylpropanoic acid

3-dodecan-3-ylsulfanylpropanoic acid (PubChem CID 150693246) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is 3-dodecan-3-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-dodecan-3-ylsulfanylpropanoic acid
PubChem CID150693246
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC Name3-dodecan-3-ylsulfanylpropanoic acid
SMILESCCCCCCCCCC(CC)SCCC(=O)O
InChIInChI=1S/C15H30O2S/c1-3-5-6-7-8-9-10-11-14(4-2)18-13-12-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyJKIBWFABZYXUSH-UHFFFAOYSA-N
XLogP5.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.47
LogP ≤ 55.11
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-6-ylsulfanylpropanoic acid
CID 174771221
3-(2-carboxyethylsulfanyl)hexadecanoic acid
CID 87389625
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
2-octan-3-ylsulfanylacetic acid
CID 146585944
14-methylsulfanyldocosanoic acid
CID 134128397
(9S,10R)-10-(2-carboxyethylsulfanyl)-9-hydroxyoctadecanoic acid
CID 10046839
7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
CID 15592179
6-(2-carboxyethylsulfanyl)-7-hydroxyoctadecanoic acid
CID 15591295
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
7-ethyldodecanoic acid
CID 5282689
9-ethyloctadecanoic acid
CID 11045212

Frequently Asked Questions

What is the IUPAC name of 3-dodecan-3-ylsulfanylpropanoic acid?
The IUPAC name of 3-dodecan-3-ylsulfanylpropanoic acid (CID 150693246) is 3-dodecan-3-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-dodecan-3-ylsulfanylpropanoic acid?
The canonical SMILES for 3-dodecan-3-ylsulfanylpropanoic acid is CCCCCCCCCC(CC)SCCC(=O)O.
What is the InChIKey of 3-dodecan-3-ylsulfanylpropanoic acid?
The InChIKey is JKIBWFABZYXUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S/c1-3-5-6-7-8-9-10-11-14(4-2)18-13-12-15(16)17/h14H,3-13H2,1-2H3,(H,16,17).
What are the key properties of 3-dodecan-3-ylsulfanylpropanoic acid?
3-dodecan-3-ylsulfanylpropanoic acid has a molecular weight of 274.47 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecan-3-ylsulfanylpropanoic acid is sourced from PubChem (CID 150693246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).