2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid

C8H14O4S2 — CID 171783610

IUPAC2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid
SMILESO=C(O)C(CCCSCCS)C(=O)O
InChIInChI=1S/C8H14O4S2/c9-7(10)6(8(11)12)2-1-4-14-5-3-13/h6,13H,1-5H2,(H,9,10)(H,11,12)
InChIKeyJJSHMGKOFRSBBX-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.22
Rot. Bonds8

About 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid

2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid (PubChem CID 171783610) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid
PubChem CID171783610
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid
SMILESO=C(O)C(CCCSCCS)C(=O)O
InChIInChI=1S/C8H14O4S2/c9-7(10)6(8(11)12)2-1-4-14-5-3-13/h6,13H,1-5H2,(H,9,10)(H,11,12)
InChIKeyJJSHMGKOFRSBBX-UHFFFAOYSA-N
XLogP1.22
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid?
The IUPAC name of 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid (CID 171783610) is 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid.
What is the SMILES notation for 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid?
The canonical SMILES for 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid is O=C(O)C(CCCSCCS)C(=O)O.
What is the InChIKey of 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid?
The InChIKey is JJSHMGKOFRSBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c9-7(10)6(8(11)12)2-1-4-14-5-3-13/h6,13H,1-5H2,(H,9,10)(H,11,12).
What are the key properties of 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid?
2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid has a molecular weight of 238.33 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-sulfanylethylsulfanyl)propyl]propanedioic acid is sourced from PubChem (CID 171783610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).