diethyl 2-sulfanylbutanedioate

C8H14O4S — CID 11458400

IUPACdiethyl 2-sulfanylbutanedioate
SMILESCCOC(=O)CC(S)C(=O)OCC
InChIInChI=1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3
InChIKeyKLXFSKITMRWDPM-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.80
Rot. Bonds5

About diethyl 2-sulfanylbutanedioate

diethyl 2-sulfanylbutanedioate (PubChem CID 11458400) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is diethyl 2-sulfanylbutanedioate.

Molecular Properties

Compound Namediethyl 2-sulfanylbutanedioate
PubChem CID11458400
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namediethyl 2-sulfanylbutanedioate
SMILESCCOC(=O)CC(S)C(=O)OCC
InChIInChI=1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3
InChIKeyKLXFSKITMRWDPM-UHFFFAOYSA-N
XLogP0.80
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-sulfanylbutanedioate?
The IUPAC name of diethyl 2-sulfanylbutanedioate (CID 11458400) is diethyl 2-sulfanylbutanedioate.
What is the SMILES notation for diethyl 2-sulfanylbutanedioate?
The canonical SMILES for diethyl 2-sulfanylbutanedioate is CCOC(=O)CC(S)C(=O)OCC.
What is the InChIKey of diethyl 2-sulfanylbutanedioate?
The InChIKey is KLXFSKITMRWDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3.
What are the key properties of diethyl 2-sulfanylbutanedioate?
diethyl 2-sulfanylbutanedioate has a molecular weight of 206.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-sulfanylbutanedioate is sourced from PubChem (CID 11458400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).