zinc bis(2-octadecylsulfanylacetate)

C40H78O4S2Zn — CID 87182065

IUPACzinc bis(2-octadecylsulfanylacetate)
SMILESCCCCCCCCCCCCCCCCCCSCC(=O)[O-].CCCCCCCCCCCCCCCCCCSCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C20H40O2S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22;/h2*2-19H2,1H3,(H,21,22);/q;;+2/p-2
InChIKeyCSOURMKNMJALDO-UHFFFAOYSA-L
MW752.58 g/mol
LogP11.46
Rot. Bonds38

About zinc bis(2-octadecylsulfanylacetate)

zinc bis(2-octadecylsulfanylacetate) (PubChem CID 87182065) has the molecular formula C40H78O4S2Zn and a molecular weight of 752.58 g/mol. Its IUPAC name is zinc bis(2-octadecylsulfanylacetate).

Molecular Properties

Compound Namezinc bis(2-octadecylsulfanylacetate)
PubChem CID87182065
Molecular FormulaC40H78O4S2Zn
Molecular Weight752.58 g/mol
Exact Mass750.46
IUPAC Namezinc bis(2-octadecylsulfanylacetate)
SMILESCCCCCCCCCCCCCCCCCCSCC(=O)[O-].CCCCCCCCCCCCCCCCCCSCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C20H40O2S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22;/h2*2-19H2,1H3,(H,21,22);/q;;+2/p-2
InChIKeyCSOURMKNMJALDO-UHFFFAOYSA-L
XLogP11.46
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.58
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze zinc bis(2-octadecylsulfanylacetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
2-decylsulfanylacetate;tributylstannanylium
CID 88839676
zinc bis(3-octadecylsulfanylpropanoate)
CID 18417194
calcium 3-dodecylsulfanylpropanoate
CID 21119810
tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane
CID 19613977
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
CID 22062378
zinc;hexane;diacetate
CID 174575867
methyl 2-hexylsulfanylacetate
CID 12820437
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-hexylsulfanyltetradecane
CID 87077491

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-octadecylsulfanylacetate)?
The IUPAC name of zinc bis(2-octadecylsulfanylacetate) (CID 87182065) is zinc bis(2-octadecylsulfanylacetate).
What is the SMILES notation for zinc bis(2-octadecylsulfanylacetate)?
The canonical SMILES for zinc bis(2-octadecylsulfanylacetate) is CCCCCCCCCCCCCCCCCCSCC(=O)[O-].CCCCCCCCCCCCCCCCCCSCC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(2-octadecylsulfanylacetate)?
The InChIKey is CSOURMKNMJALDO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H40O2S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22;/h2*2-19H2,1H3,(H,21,22);/q;;+2/p-2.
What are the key properties of zinc bis(2-octadecylsulfanylacetate)?
zinc bis(2-octadecylsulfanylacetate) has a molecular weight of 752.58 g/mol, XLogP of 11.46, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-octadecylsulfanylacetate) is sourced from PubChem (CID 87182065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).