bis(butyl 3-sulfanylpropanoate);zinc

C14H28O4S2Zn — CID 87181906

IUPACbis(butyl 3-sulfanylpropanoate);zinc
SMILESCCCCOC(=O)CCS.CCCCOC(=O)CCS.[Zn]
InChIInChI=1S/2C7H14O2S.Zn/c2*1-2-3-5-9-7(8)4-6-10;/h2*10H,2-6H2,1H3;
InChIKeyZKUZGUHZYBDELY-UHFFFAOYSA-N
MW389.90 g/mol
LogP3.30
Rot. Bonds10

About bis(butyl 3-sulfanylpropanoate);zinc

bis(butyl 3-sulfanylpropanoate);zinc (PubChem CID 87181906) has the molecular formula C14H28O4S2Zn and a molecular weight of 389.90 g/mol. Its IUPAC name is bis(butyl 3-sulfanylpropanoate);zinc.

Molecular Properties

Compound Namebis(butyl 3-sulfanylpropanoate);zinc
PubChem CID87181906
Molecular FormulaC14H28O4S2Zn
Molecular Weight389.90 g/mol
Exact Mass388.07
IUPAC Namebis(butyl 3-sulfanylpropanoate);zinc
SMILESCCCCOC(=O)CCS.CCCCOC(=O)CCS.[Zn]
InChIInChI=1S/2C7H14O2S.Zn/c2*1-2-3-5-9-7(8)4-6-10;/h2*10H,2-6H2,1H3;
InChIKeyZKUZGUHZYBDELY-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propanoic acid;tridecyl 3-sulfanylpropanoate
CID 174692196
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
CID 173463480
CID 173463480
dibutyl heptadecanedioate
CID 87117348
dodecyl 12-sulfanyldodecanoate
CID 91112425
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
8-sulfanyloctyl heptanoate
CID 19068332
butyl pentacosanoate
CID 54548273
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of bis(butyl 3-sulfanylpropanoate);zinc?
The IUPAC name of bis(butyl 3-sulfanylpropanoate);zinc (CID 87181906) is bis(butyl 3-sulfanylpropanoate);zinc.
What is the SMILES notation for bis(butyl 3-sulfanylpropanoate);zinc?
The canonical SMILES for bis(butyl 3-sulfanylpropanoate);zinc is CCCCOC(=O)CCS.CCCCOC(=O)CCS.[Zn].
What is the InChIKey of bis(butyl 3-sulfanylpropanoate);zinc?
The InChIKey is ZKUZGUHZYBDELY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14O2S.Zn/c2*1-2-3-5-9-7(8)4-6-10;/h2*10H,2-6H2,1H3;.
What are the key properties of bis(butyl 3-sulfanylpropanoate);zinc?
bis(butyl 3-sulfanylpropanoate);zinc has a molecular weight of 389.90 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butyl 3-sulfanylpropanoate);zinc is sourced from PubChem (CID 87181906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).