2-(1-acetylsulfanylethyl)octanoic acid

C12H22O3S — CID 57029490

IUPAC2-(1-acetylsulfanylethyl)octanoic acid
SMILESCCCCCCC(C(=O)O)C(C)SC(C)=O
InChIInChI=1S/C12H22O3S/c1-4-5-6-7-8-11(12(14)15)9(2)16-10(3)13/h9,11H,4-8H2,1-3H3,(H,14,15)
InChIKeyDLLLGJXDGXAMCI-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.33
Rot. Bonds8

About 2-(1-acetylsulfanylethyl)octanoic acid

2-(1-acetylsulfanylethyl)octanoic acid (PubChem CID 57029490) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-(1-acetylsulfanylethyl)octanoic acid.

Molecular Properties

Compound Name2-(1-acetylsulfanylethyl)octanoic acid
PubChem CID57029490
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-(1-acetylsulfanylethyl)octanoic acid
SMILESCCCCCCC(C(=O)O)C(C)SC(C)=O
InChIInChI=1S/C12H22O3S/c1-4-5-6-7-8-11(12(14)15)9(2)16-10(3)13/h9,11H,4-8H2,1-3H3,(H,14,15)
InChIKeyDLLLGJXDGXAMCI-UHFFFAOYSA-N
XLogP3.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylsulfanylethyl)octanoic acid?
The IUPAC name of 2-(1-acetylsulfanylethyl)octanoic acid (CID 57029490) is 2-(1-acetylsulfanylethyl)octanoic acid.
What is the SMILES notation for 2-(1-acetylsulfanylethyl)octanoic acid?
The canonical SMILES for 2-(1-acetylsulfanylethyl)octanoic acid is CCCCCCC(C(=O)O)C(C)SC(C)=O.
What is the InChIKey of 2-(1-acetylsulfanylethyl)octanoic acid?
The InChIKey is DLLLGJXDGXAMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-5-6-7-8-11(12(14)15)9(2)16-10(3)13/h9,11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(1-acetylsulfanylethyl)octanoic acid?
2-(1-acetylsulfanylethyl)octanoic acid has a molecular weight of 246.37 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylsulfanylethyl)octanoic acid is sourced from PubChem (CID 57029490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).