bis(2-sulfanylethyl) 4-oxoheptanedioate

C11H18O5S2 — CID 54375971

IUPACbis(2-sulfanylethyl) 4-oxoheptanedioate
SMILESO=C(CCC(=O)OCCS)CCC(=O)OCCS
InChIInChI=1S/C11H18O5S2/c12-9(1-3-10(13)15-5-7-17)2-4-11(14)16-6-8-18/h17-18H,1-8H2
InChIKeyUWMSTRCYJPLFAQ-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.06
Rot. Bonds10

About bis(2-sulfanylethyl) 4-oxoheptanedioate

bis(2-sulfanylethyl) 4-oxoheptanedioate (PubChem CID 54375971) has the molecular formula C11H18O5S2 and a molecular weight of 294.39 g/mol. Its IUPAC name is bis(2-sulfanylethyl) 4-oxoheptanedioate.

Molecular Properties

Compound Namebis(2-sulfanylethyl) 4-oxoheptanedioate
PubChem CID54375971
Molecular FormulaC11H18O5S2
Molecular Weight294.39 g/mol
Exact Mass294.06
IUPAC Namebis(2-sulfanylethyl) 4-oxoheptanedioate
SMILESO=C(CCC(=O)OCCS)CCC(=O)OCCS
InChIInChI=1S/C11H18O5S2/c12-9(1-3-10(13)15-5-7-17)2-4-11(14)16-6-8-18/h17-18H,1-8H2
InChIKeyUWMSTRCYJPLFAQ-UHFFFAOYSA-N
XLogP1.06
TPSA69.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Hexanedioic acid, 1,6-bis(2-mercaptoethyl) ester
CID 82442
2-Mercaptoethyl heptanoate
CID 89898
Decanedioic acid, 1,10-bis(2-mercaptoethyl) ester
CID 108984
3-Sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate
CID 91134677
Ethyl 2-sulfanylheptanoate
CID 12389862
Ethyl 7-sulfanylheptanoate
CID 13661474
Ethyl 6,8-dimercaptooctanoate
CID 16061828
7-Sulfanylheptyl heptanoate
CID 18962166
5-Sulfanylpentyl heptanoate
CID 18962173
6-Sulfanylhexyl heptanoate
CID 18962176
4-Sulfanylbutyl heptanoate
CID 18962177
1-O-methyl 9-O-(2-sulfanylethyl) nonanedioate
CID 19068327

Frequently Asked Questions

What is the IUPAC name of bis(2-sulfanylethyl) 4-oxoheptanedioate?
The IUPAC name of bis(2-sulfanylethyl) 4-oxoheptanedioate (CID 54375971) is bis(2-sulfanylethyl) 4-oxoheptanedioate.
What is the SMILES notation for bis(2-sulfanylethyl) 4-oxoheptanedioate?
The canonical SMILES for bis(2-sulfanylethyl) 4-oxoheptanedioate is O=C(CCC(=O)OCCS)CCC(=O)OCCS.
What is the InChIKey of bis(2-sulfanylethyl) 4-oxoheptanedioate?
The InChIKey is UWMSTRCYJPLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S2/c12-9(1-3-10(13)15-5-7-17)2-4-11(14)16-6-8-18/h17-18H,1-8H2.
What are the key properties of bis(2-sulfanylethyl) 4-oxoheptanedioate?
bis(2-sulfanylethyl) 4-oxoheptanedioate has a molecular weight of 294.39 g/mol, XLogP of 1.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-sulfanylethyl) 4-oxoheptanedioate is sourced from PubChem (CID 54375971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).