3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid

C12H18O8S2 — CID 21330193

IUPAC3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)SSC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C12H18O8S2/c13-9(14)3-1-7(5-11(17)18)21-22-8(6-12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyWCRUCQRLHWGRRB-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.78
Rot. Bonds13

About 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid

3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid (PubChem CID 21330193) has the molecular formula C12H18O8S2 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid.

Molecular Properties

Compound Name3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
PubChem CID21330193
Molecular FormulaC12H18O8S2
Molecular Weight354.40 g/mol
Exact Mass354.04
IUPAC Name3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)SSC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C12H18O8S2/c13-9(14)3-1-7(5-11(17)18)21-22-8(6-12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyWCRUCQRLHWGRRB-UHFFFAOYSA-N
XLogP1.78
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
tris(2-carboxyethyl)-[tris(2-carboxyethyl)phosphaniumyldisulfanyl]phosphanium
CID 155026460
4-fluoro-5-methylhexanoic acid
CID 83855194
3-methylhexanedioic acid;dihydrobromide
CID 172737269
3-ethylhexanedioic acid
CID 18477236
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
3-(2-carboxyethylsulfanyl)hexadecanoic acid
CID 87389625
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
4-(carboxymethyl)-3-phosphanylheptanedioic acid
CID 87413229
(3S)-3-methoxyhexanedioic acid
CID 12636073

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid?
The IUPAC name of 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid (CID 21330193) is 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid.
What is the SMILES notation for 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid?
The canonical SMILES for 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid is O=C(O)CCC(CC(=O)O)SSC(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid?
The InChIKey is WCRUCQRLHWGRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8S2/c13-9(14)3-1-7(5-11(17)18)21-22-8(6-12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid?
3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid has a molecular weight of 354.40 g/mol, XLogP of 1.78, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid is sourced from PubChem (CID 21330193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).