2-(trisulfanyl)propanoic acid

C3H6O2S3 — CID 140986532

IUPAC2-(trisulfanyl)propanoic acid
SMILESCC(SSS)C(=O)O
InChIInChI=1S/C3H6O2S3/c1-2(3(4)5)7-8-6/h2,6H,1H3,(H,4,5)
InChIKeyQCZFDJQNAPLQTG-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.69
Rot. Bonds3

About 2-(trisulfanyl)propanoic acid

2-(trisulfanyl)propanoic acid (PubChem CID 140986532) has the molecular formula C3H6O2S3 and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-(trisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(trisulfanyl)propanoic acid
PubChem CID140986532
Molecular FormulaC3H6O2S3
Molecular Weight170.28 g/mol
Exact Mass169.95
IUPAC Name2-(trisulfanyl)propanoic acid
SMILESCC(SSS)C(=O)O
InChIInChI=1S/C3H6O2S3/c1-2(3(4)5)7-8-6/h2,6H,1H3,(H,4,5)
InChIKeyQCZFDJQNAPLQTG-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trisulfanyl)propanoic acid?
The IUPAC name of 2-(trisulfanyl)propanoic acid (CID 140986532) is 2-(trisulfanyl)propanoic acid.
What is the SMILES notation for 2-(trisulfanyl)propanoic acid?
The canonical SMILES for 2-(trisulfanyl)propanoic acid is CC(SSS)C(=O)O.
What is the InChIKey of 2-(trisulfanyl)propanoic acid?
The InChIKey is QCZFDJQNAPLQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S3/c1-2(3(4)5)7-8-6/h2,6H,1H3,(H,4,5).
What are the key properties of 2-(trisulfanyl)propanoic acid?
2-(trisulfanyl)propanoic acid has a molecular weight of 170.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trisulfanyl)propanoic acid is sourced from PubChem (CID 140986532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).