2,8-bis(sulfanylmethyl)nonanedioic acid

C11H20O4S2 — CID 141431047

IUPAC2,8-bis(sulfanylmethyl)nonanedioic acid
SMILESO=C(O)C(CS)CCCCCC(CS)C(=O)O
InChIInChI=1S/C11H20O4S2/c12-10(13)8(6-16)4-2-1-3-5-9(7-17)11(14)15/h8-9,16-17H,1-7H2,(H,12,13)(H,14,15)
InChIKeyGCAYBJXCIVKXLD-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.20
Rot. Bonds10

About 2,8-bis(sulfanylmethyl)nonanedioic acid

2,8-bis(sulfanylmethyl)nonanedioic acid (PubChem CID 141431047) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2,8-bis(sulfanylmethyl)nonanedioic acid.

Molecular Properties

Compound Name2,8-bis(sulfanylmethyl)nonanedioic acid
PubChem CID141431047
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name2,8-bis(sulfanylmethyl)nonanedioic acid
SMILESO=C(O)C(CS)CCCCCC(CS)C(=O)O
InChIInChI=1S/C11H20O4S2/c12-10(13)8(6-16)4-2-1-3-5-9(7-17)11(14)15/h8-9,16-17H,1-7H2,(H,12,13)(H,14,15)
InChIKeyGCAYBJXCIVKXLD-UHFFFAOYSA-N
XLogP2.20
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(sulfanylmethyl)nonanedioic acid?
The IUPAC name of 2,8-bis(sulfanylmethyl)nonanedioic acid (CID 141431047) is 2,8-bis(sulfanylmethyl)nonanedioic acid.
What is the SMILES notation for 2,8-bis(sulfanylmethyl)nonanedioic acid?
The canonical SMILES for 2,8-bis(sulfanylmethyl)nonanedioic acid is O=C(O)C(CS)CCCCCC(CS)C(=O)O.
What is the InChIKey of 2,8-bis(sulfanylmethyl)nonanedioic acid?
The InChIKey is GCAYBJXCIVKXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c12-10(13)8(6-16)4-2-1-3-5-9(7-17)11(14)15/h8-9,16-17H,1-7H2,(H,12,13)(H,14,15).
What are the key properties of 2,8-bis(sulfanylmethyl)nonanedioic acid?
2,8-bis(sulfanylmethyl)nonanedioic acid has a molecular weight of 280.41 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(sulfanylmethyl)nonanedioic acid is sourced from PubChem (CID 141431047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).