2-(4-methoxybutylsulfanyl)acetic acid

C7H14O3S — CID 104646818

IUPAC2-(4-methoxybutylsulfanyl)acetic acid
SMILESCOCCCCSCC(=O)O
InChIInChI=1S/C7H14O3S/c1-10-4-2-3-5-11-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyKVWGXVZLMQTKPV-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.23
Rot. Bonds7

About 2-(4-methoxybutylsulfanyl)acetic acid

2-(4-methoxybutylsulfanyl)acetic acid (PubChem CID 104646818) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-(4-methoxybutylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxybutylsulfanyl)acetic acid
PubChem CID104646818
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-(4-methoxybutylsulfanyl)acetic acid
SMILESCOCCCCSCC(=O)O
InChIInChI=1S/C7H14O3S/c1-10-4-2-3-5-11-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyKVWGXVZLMQTKPV-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-methoxybutylsulfanyl)acetic acid?
The IUPAC name of 2-(4-methoxybutylsulfanyl)acetic acid (CID 104646818) is 2-(4-methoxybutylsulfanyl)acetic acid.
What is the SMILES notation for 2-(4-methoxybutylsulfanyl)acetic acid?
The canonical SMILES for 2-(4-methoxybutylsulfanyl)acetic acid is COCCCCSCC(=O)O.
What is the InChIKey of 2-(4-methoxybutylsulfanyl)acetic acid?
The InChIKey is KVWGXVZLMQTKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-10-4-2-3-5-11-6-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of 2-(4-methoxybutylsulfanyl)acetic acid?
2-(4-methoxybutylsulfanyl)acetic acid has a molecular weight of 178.25 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutylsulfanyl)acetic acid is sourced from PubChem (CID 104646818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).