1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate

C12H22O4S — CID 19068327

IUPAC1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate
SMILESCOC(=O)CCCCCCCC(=O)OCCS
InChIInChI=1S/C12H22O4S/c1-15-11(13)7-5-3-2-4-6-8-12(14)16-9-10-17/h17H,2-10H2,1H3
InChIKeyLLCBOXDAOOTFLU-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.36
Rot. Bonds10

About 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate

1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate (PubChem CID 19068327) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate.

Molecular Properties

Compound Name1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate
PubChem CID19068327
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate
SMILESCOC(=O)CCCCCCCC(=O)OCCS
InChIInChI=1S/C12H22O4S/c1-15-11(13)7-5-3-2-4-6-8-12(14)16-9-10-17/h17H,2-10H2,1H3
InChIKeyLLCBOXDAOOTFLU-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate?
The IUPAC name of 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate (CID 19068327) is 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate.
What is the SMILES notation for 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate?
The canonical SMILES for 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate is COC(=O)CCCCCCCC(=O)OCCS.
What is the InChIKey of 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate?
The InChIKey is LLCBOXDAOOTFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-15-11(13)7-5-3-2-4-6-8-12(14)16-9-10-17/h17H,2-10H2,1H3.
What are the key properties of 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate?
1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate has a molecular weight of 262.37 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate is sourced from PubChem (CID 19068327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).