2-(acetylsulfanylmethyl)nonanoic acid

C12H22O3S — CID 54572714

IUPAC2-(acetylsulfanylmethyl)nonanoic acid
SMILESCCCCCCCC(CSC(C)=O)C(=O)O
InChIInChI=1S/C12H22O3S/c1-3-4-5-6-7-8-11(12(14)15)9-16-10(2)13/h11H,3-9H2,1-2H3,(H,14,15)
InChIKeyZYLDQLPXMYDJJV-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.33
Rot. Bonds9

About 2-(acetylsulfanylmethyl)nonanoic acid

2-(acetylsulfanylmethyl)nonanoic acid (PubChem CID 54572714) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)nonanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)nonanoic acid
PubChem CID54572714
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-(acetylsulfanylmethyl)nonanoic acid
SMILESCCCCCCCC(CSC(C)=O)C(=O)O
InChIInChI=1S/C12H22O3S/c1-3-4-5-6-7-8-11(12(14)15)9-16-10(2)13/h11H,3-9H2,1-2H3,(H,14,15)
InChIKeyZYLDQLPXMYDJJV-UHFFFAOYSA-N
XLogP3.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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-(acetylsulfanylmethyl)nonanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)nonanoic acid (CID 54572714) is 2-(acetylsulfanylmethyl)nonanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)nonanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)nonanoic acid is CCCCCCCC(CSC(C)=O)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)nonanoic acid?
The InChIKey is ZYLDQLPXMYDJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-3-4-5-6-7-8-11(12(14)15)9-16-10(2)13/h11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(acetylsulfanylmethyl)nonanoic acid?
2-(acetylsulfanylmethyl)nonanoic acid has a molecular weight of 246.37 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)nonanoic acid is sourced from PubChem (CID 54572714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).