zinc bis(ethyl 3-sulfanylpropanoate)

C10H18O4S2Zn — CID 87181648

IUPACzinc bis(ethyl 3-sulfanylpropanoate)
SMILESCCOC(=O)[CH-]CS.CCOC(=O)[CH-]CS.[Zn+2]
InChIInChI=1S/2C5H9O2S.Zn/c2*1-2-7-5(6)3-4-8;/h2*3,8H,2,4H2,1H3;/q2*-1;+2
InChIKeyIXAPPZUDKPFFDG-UHFFFAOYSA-N
MW331.77 g/mol
LogP1.36
Rot. Bonds6

About zinc bis(ethyl 3-sulfanylpropanoate)

zinc bis(ethyl 3-sulfanylpropanoate) (PubChem CID 87181648) has the molecular formula C10H18O4S2Zn and a molecular weight of 331.77 g/mol. Its IUPAC name is zinc bis(ethyl 3-sulfanylpropanoate).

Molecular Properties

Compound Namezinc bis(ethyl 3-sulfanylpropanoate)
PubChem CID87181648
Molecular FormulaC10H18O4S2Zn
Molecular Weight331.77 g/mol
Exact Mass329.99
IUPAC Namezinc bis(ethyl 3-sulfanylpropanoate)
SMILESCCOC(=O)[CH-]CS.CCOC(=O)[CH-]CS.[Zn+2]
InChIInChI=1S/2C5H9O2S.Zn/c2*1-2-7-5(6)3-4-8;/h2*3,8H,2,4H2,1H3;/q2*-1;+2
InChIKeyIXAPPZUDKPFFDG-UHFFFAOYSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-bromoacetate;zinc
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sodium ethyl 2-fluoroacetate
CID 162455444
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847
ethyl carbamate
CID 158786750
ethyl 3-oxobutanoate;vanadium
CID 58440433
ethyl carbamate;platinum
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ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
carbonothioic O,S-acid;ethyl carbamate
CID 87891814

Frequently Asked Questions

What is the IUPAC name of zinc bis(ethyl 3-sulfanylpropanoate)?
The IUPAC name of zinc bis(ethyl 3-sulfanylpropanoate) (CID 87181648) is zinc bis(ethyl 3-sulfanylpropanoate).
What is the SMILES notation for zinc bis(ethyl 3-sulfanylpropanoate)?
The canonical SMILES for zinc bis(ethyl 3-sulfanylpropanoate) is CCOC(=O)[CH-]CS.CCOC(=O)[CH-]CS.[Zn+2].
What is the InChIKey of zinc bis(ethyl 3-sulfanylpropanoate)?
The InChIKey is IXAPPZUDKPFFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H9O2S.Zn/c2*1-2-7-5(6)3-4-8;/h2*3,8H,2,4H2,1H3;/q2*-1;+2.
What are the key properties of zinc bis(ethyl 3-sulfanylpropanoate)?
zinc bis(ethyl 3-sulfanylpropanoate) has a molecular weight of 331.77 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(ethyl 3-sulfanylpropanoate) is sourced from PubChem (CID 87181648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).