3-(2-ethylhexylsulfanyl)propanoic acid

C11H22O2S — CID 23071707

IUPAC3-(2-ethylhexylsulfanyl)propanoic acid
SMILESCCCCC(CC)CSCCC(=O)O
InChIInChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-14-8-7-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyPFRQDVWLTSHWSN-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.41
Rot. Bonds9

About 3-(2-ethylhexylsulfanyl)propanoic acid

3-(2-ethylhexylsulfanyl)propanoic acid (PubChem CID 23071707) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 3-(2-ethylhexylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethylhexylsulfanyl)propanoic acid
PubChem CID23071707
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name3-(2-ethylhexylsulfanyl)propanoic acid
SMILESCCCCC(CC)CSCCC(=O)O
InChIInChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-14-8-7-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyPFRQDVWLTSHWSN-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-ethylhexylsulfanyl)propanoic acid (CID 23071707) is 3-(2-ethylhexylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-ethylhexylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-ethylhexylsulfanyl)propanoic acid is CCCCC(CC)CSCCC(=O)O.
What is the InChIKey of 3-(2-ethylhexylsulfanyl)propanoic acid?
The InChIKey is PFRQDVWLTSHWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-14-8-7-11(12)13/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-ethylhexylsulfanyl)propanoic acid?
3-(2-ethylhexylsulfanyl)propanoic acid has a molecular weight of 218.36 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylsulfanyl)propanoic acid is sourced from PubChem (CID 23071707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).