2-(2-acetylsulfanylethyl)hexanoic acid

C10H18O3S — CID 54295389

IUPAC2-(2-acetylsulfanylethyl)hexanoic acid
SMILESCCCCC(CCSC(C)=O)C(=O)O
InChIInChI=1S/C10H18O3S/c1-3-4-5-9(10(12)13)6-7-14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeySAKZUWWPVCYMKD-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.55
Rot. Bonds7

About 2-(2-acetylsulfanylethyl)hexanoic acid

2-(2-acetylsulfanylethyl)hexanoic acid (PubChem CID 54295389) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(2-acetylsulfanylethyl)hexanoic acid.

Molecular Properties

Compound Name2-(2-acetylsulfanylethyl)hexanoic acid
PubChem CID54295389
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name2-(2-acetylsulfanylethyl)hexanoic acid
SMILESCCCCC(CCSC(C)=O)C(=O)O
InChIInChI=1S/C10H18O3S/c1-3-4-5-9(10(12)13)6-7-14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeySAKZUWWPVCYMKD-UHFFFAOYSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylsulfanylethyl)hexanoic acid?
The IUPAC name of 2-(2-acetylsulfanylethyl)hexanoic acid (CID 54295389) is 2-(2-acetylsulfanylethyl)hexanoic acid.
What is the SMILES notation for 2-(2-acetylsulfanylethyl)hexanoic acid?
The canonical SMILES for 2-(2-acetylsulfanylethyl)hexanoic acid is CCCCC(CCSC(C)=O)C(=O)O.
What is the InChIKey of 2-(2-acetylsulfanylethyl)hexanoic acid?
The InChIKey is SAKZUWWPVCYMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-4-5-9(10(12)13)6-7-14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-acetylsulfanylethyl)hexanoic acid?
2-(2-acetylsulfanylethyl)hexanoic acid has a molecular weight of 218.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylsulfanylethyl)hexanoic acid is sourced from PubChem (CID 54295389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).