5-(2-carboxyethylsulfanyl)pentanoic acid

C8H14O4S — CID 57111724

IUPAC5-(2-carboxyethylsulfanyl)pentanoic acid
SMILESO=C(O)CCCCSCCC(=O)O
InChIInChI=1S/C8H14O4S/c9-7(10)3-1-2-5-13-6-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKeyBUEUOGUFHBHUDD-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.45
Rot. Bonds8

About 5-(2-carboxyethylsulfanyl)pentanoic acid

5-(2-carboxyethylsulfanyl)pentanoic acid (PubChem CID 57111724) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 5-(2-carboxyethylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name5-(2-carboxyethylsulfanyl)pentanoic acid
PubChem CID57111724
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name5-(2-carboxyethylsulfanyl)pentanoic acid
SMILESO=C(O)CCCCSCCC(=O)O
InChIInChI=1S/C8H14O4S/c9-7(10)3-1-2-5-13-6-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKeyBUEUOGUFHBHUDD-UHFFFAOYSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
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 5-(2-carboxyethylsulfanyl)pentanoic acid?
The IUPAC name of 5-(2-carboxyethylsulfanyl)pentanoic acid (CID 57111724) is 5-(2-carboxyethylsulfanyl)pentanoic acid.
What is the SMILES notation for 5-(2-carboxyethylsulfanyl)pentanoic acid?
The canonical SMILES for 5-(2-carboxyethylsulfanyl)pentanoic acid is O=C(O)CCCCSCCC(=O)O.
What is the InChIKey of 5-(2-carboxyethylsulfanyl)pentanoic acid?
The InChIKey is BUEUOGUFHBHUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c9-7(10)3-1-2-5-13-6-4-8(11)12/h1-6H2,(H,9,10)(H,11,12).
What are the key properties of 5-(2-carboxyethylsulfanyl)pentanoic acid?
5-(2-carboxyethylsulfanyl)pentanoic acid has a molecular weight of 206.26 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethylsulfanyl)pentanoic acid is sourced from PubChem (CID 57111724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).