2,5-bis(sulfanyl)octanedioic acid

C8H14O4S2 — CID 88662493

IUPAC2,5-bis(sulfanyl)octanedioic acid
SMILESO=C(O)CCC(S)CCC(S)C(=O)O
InChIInChI=1S/C8H14O4S2/c9-7(10)4-2-5(13)1-3-6(14)8(11)12/h5-6,13-14H,1-4H2,(H,9,10)(H,11,12)
InChIKeyWADILEJXKLSPBQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.31
Rot. Bonds7

About 2,5-bis(sulfanyl)octanedioic acid

2,5-bis(sulfanyl)octanedioic acid (PubChem CID 88662493) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2,5-bis(sulfanyl)octanedioic acid.

Molecular Properties

Compound Name2,5-bis(sulfanyl)octanedioic acid
PubChem CID88662493
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name2,5-bis(sulfanyl)octanedioic acid
SMILESO=C(O)CCC(S)CCC(S)C(=O)O
InChIInChI=1S/C8H14O4S2/c9-7(10)4-2-5(13)1-3-6(14)8(11)12/h5-6,13-14H,1-4H2,(H,9,10)(H,11,12)
InChIKeyWADILEJXKLSPBQ-UHFFFAOYSA-N
XLogP1.31
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-sulfanylpentanedioic acid
CID 87305291
4,7-bis(sulfanyl)heptanoic acid
CID 87537007
8-methyl-4-sulfanylnonanoic acid
CID 19920809
4-sulfanyldecanoic acid
CID 57100118
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
22-sulfanyltricos-7-ynedioic acid
CID 56628121
2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
CID 141196496
propanoic acid;bis(2-sulfanylhexanoic acid)
CID 157203259
5,6-bis(sulfanyl)-6-sulfanylidenehexanoic acid
CID 146174110
2-aminopentanedioic acid;carbamodithioic acid
CID 174888864
8-hydroxy-6-sulfanyloctanoic acid
CID 58947895
4-chloro-4-hydroxybutanoic acid
CID 87098344

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(sulfanyl)octanedioic acid?
The IUPAC name of 2,5-bis(sulfanyl)octanedioic acid (CID 88662493) is 2,5-bis(sulfanyl)octanedioic acid.
What is the SMILES notation for 2,5-bis(sulfanyl)octanedioic acid?
The canonical SMILES for 2,5-bis(sulfanyl)octanedioic acid is O=C(O)CCC(S)CCC(S)C(=O)O.
What is the InChIKey of 2,5-bis(sulfanyl)octanedioic acid?
The InChIKey is WADILEJXKLSPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c9-7(10)4-2-5(13)1-3-6(14)8(11)12/h5-6,13-14H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of 2,5-bis(sulfanyl)octanedioic acid?
2,5-bis(sulfanyl)octanedioic acid has a molecular weight of 238.33 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(sulfanyl)octanedioic acid is sourced from PubChem (CID 88662493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).