5-ethylsulfanyl-2-methylidenepentanoic acid

C8H14O2S — CID 22171794

IUPAC5-ethylsulfanyl-2-methylidenepentanoic acid
SMILESC=C(CCCSCC)C(=O)O
InChIInChI=1S/C8H14O2S/c1-3-11-6-4-5-7(2)8(9)10/h2-6H2,1H3,(H,9,10)
InChIKeyRZRDDTFKKNZELU-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.16
Rot. Bonds6

About 5-ethylsulfanyl-2-methylidenepentanoic acid

5-ethylsulfanyl-2-methylidenepentanoic acid (PubChem CID 22171794) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-2-methylidenepentanoic acid
PubChem CID22171794
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name5-ethylsulfanyl-2-methylidenepentanoic acid
SMILESC=C(CCCSCC)C(=O)O
InChIInChI=1S/C8H14O2S/c1-3-11-6-4-5-7(2)8(9)10/h2-6H2,1H3,(H,9,10)
InChIKeyRZRDDTFKKNZELU-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-methylidenepentanoic acid?
The IUPAC name of 5-ethylsulfanyl-2-methylidenepentanoic acid (CID 22171794) is 5-ethylsulfanyl-2-methylidenepentanoic acid.
What is the SMILES notation for 5-ethylsulfanyl-2-methylidenepentanoic acid?
The canonical SMILES for 5-ethylsulfanyl-2-methylidenepentanoic acid is C=C(CCCSCC)C(=O)O.
What is the InChIKey of 5-ethylsulfanyl-2-methylidenepentanoic acid?
The InChIKey is RZRDDTFKKNZELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-11-6-4-5-7(2)8(9)10/h2-6H2,1H3,(H,9,10).
What are the key properties of 5-ethylsulfanyl-2-methylidenepentanoic acid?
5-ethylsulfanyl-2-methylidenepentanoic acid has a molecular weight of 174.26 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-methylidenepentanoic acid is sourced from PubChem (CID 22171794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).