2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid

C8H14O5S4 — CID 54266084

IUPAC2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid
SMILESO=C(O)C(S)C(CS)(OCCS)C(S)C(=O)O
InChIInChI=1S/C8H14O5S4/c9-6(10)4(16)8(3-15,13-1-2-14)5(17)7(11)12/h4-5,14-17H,1-3H2,(H,9,10)(H,11,12)
InChIKeyRGWKEJVDQZSLRL-UHFFFAOYSA-N
MW318.46 g/mol
LogP0.37
Rot. Bonds8

About 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid

2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid (PubChem CID 54266084) has the molecular formula C8H14O5S4 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid.

Molecular Properties

Compound Name2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid
PubChem CID54266084
Molecular FormulaC8H14O5S4
Molecular Weight318.46 g/mol
Exact Mass317.97
IUPAC Name2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid
SMILESO=C(O)C(S)C(CS)(OCCS)C(S)C(=O)O
InChIInChI=1S/C8H14O5S4/c9-6(10)4(16)8(3-15,13-1-2-14)5(17)7(11)12/h4-5,14-17H,1-3H2,(H,9,10)(H,11,12)
InChIKeyRGWKEJVDQZSLRL-UHFFFAOYSA-N
XLogP0.37
TPSA83.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid
CID 19891098
3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid
CID 23181602
acetic acid;2-(2-sulfanylethoxy)ethanethiol
CID 162307882
2-sulfanylacetic acid;2-(2-sulfanylethoxy)ethanethiol
CID 174804995
2-ethyl-2-(2-sulfanylethoxy)butanamide
CID 142797291
4-amino-3,3-dimethyl-2-sulfanylbutanoic acid
CID 154153268
acetic acid;2-methoxyethanethiol
CID 162333628
3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid
CID 174839836
3-(2-sulfanylethoxy)propanoic acid
CID 19987106
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
CID 15311141
3-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 121233560
ethoxymethanedithioic acid;2-sulfanylpropanoic acid
CID 158327861

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid?
The IUPAC name of 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid (CID 54266084) is 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid.
What is the SMILES notation for 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid?
The canonical SMILES for 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid is O=C(O)C(S)C(CS)(OCCS)C(S)C(=O)O.
What is the InChIKey of 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid?
The InChIKey is RGWKEJVDQZSLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S4/c9-6(10)4(16)8(3-15,13-1-2-14)5(17)7(11)12/h4-5,14-17H,1-3H2,(H,9,10)(H,11,12).
What are the key properties of 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid?
2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid has a molecular weight of 318.46 g/mol, XLogP of 0.37, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid is sourced from PubChem (CID 54266084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).