4-(3-carboxylatopropyldisulfanyl)butanoate

C8H12O4S2-2 — CID 7014867

IUPAC4-(3-carboxylatopropyldisulfanyl)butanoate
SMILESO=C([O-])CCCSSCCCC(=O)[O-]
InChIInChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2
InChIKeyYYSCJLLOWOUSHH-UHFFFAOYSA-L
MW236.31 g/mol
LogP-0.57
Rot. Bonds9

About 4-(3-carboxylatopropyldisulfanyl)butanoate

4-(3-carboxylatopropyldisulfanyl)butanoate (PubChem CID 7014867) has the molecular formula C8H12O4S2-2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(3-carboxylatopropyldisulfanyl)butanoate.

Molecular Properties

Compound Name4-(3-carboxylatopropyldisulfanyl)butanoate
PubChem CID7014867
Molecular FormulaC8H12O4S2-2
Molecular Weight236.31 g/mol
Exact Mass236.02
IUPAC Name4-(3-carboxylatopropyldisulfanyl)butanoate
SMILESO=C([O-])CCCSSCCCC(=O)[O-]
InChIInChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2
InChIKeyYYSCJLLOWOUSHH-UHFFFAOYSA-L
XLogP-0.57
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxylatopropyldisulfanyl)butanoate?
The IUPAC name of 4-(3-carboxylatopropyldisulfanyl)butanoate (CID 7014867) is 4-(3-carboxylatopropyldisulfanyl)butanoate.
What is the SMILES notation for 4-(3-carboxylatopropyldisulfanyl)butanoate?
The canonical SMILES for 4-(3-carboxylatopropyldisulfanyl)butanoate is O=C([O-])CCCSSCCCC(=O)[O-].
What is the InChIKey of 4-(3-carboxylatopropyldisulfanyl)butanoate?
The InChIKey is YYSCJLLOWOUSHH-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2.
What are the key properties of 4-(3-carboxylatopropyldisulfanyl)butanoate?
4-(3-carboxylatopropyldisulfanyl)butanoate has a molecular weight of 236.31 g/mol, XLogP of -0.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxylatopropyldisulfanyl)butanoate is sourced from PubChem (CID 7014867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).