dibutyltin;bis(prop-2-enyl 2-sulfanylacetate)

C18H34O4S2Sn — CID 87478355

IUPACdibutyltin;bis(prop-2-enyl 2-sulfanylacetate)
SMILESC=CCOC(=O)CS.C=CCOC(=O)CS.CCCC[Sn]CCCC
InChIInChI=1S/2C5H8O2S.2C4H9.Sn/c2*1-2-3-7-5(6)4-8;2*1-3-4-2;/h2*2,8H,1,3-4H2;2*1,3-4H2,2H3;
InChIKeyNRDUSJLXDZIZOQ-UHFFFAOYSA-N
MW497.31 g/mol
LogP4.42
Rot. Bonds12

About dibutyltin;bis(prop-2-enyl 2-sulfanylacetate)

dibutyltin;bis(prop-2-enyl 2-sulfanylacetate) (PubChem CID 87478355) has the molecular formula C18H34O4S2Sn and a molecular weight of 497.31 g/mol. Its IUPAC name is dibutyltin;bis(prop-2-enyl 2-sulfanylacetate).

Molecular Properties

Compound Namedibutyltin;bis(prop-2-enyl 2-sulfanylacetate)
PubChem CID87478355
Molecular FormulaC18H34O4S2Sn
Molecular Weight497.31 g/mol
Exact Mass498.09
IUPAC Namedibutyltin;bis(prop-2-enyl 2-sulfanylacetate)
SMILESC=CCOC(=O)CS.C=CCOC(=O)CS.CCCC[Sn]CCCC
InChIInChI=1S/2C5H8O2S.2C4H9.Sn/c2*1-2-3-7-5(6)4-8;2*1-3-4-2;/h2*2,8H,1,3-4H2;2*1,3-4H2,2H3;
InChIKeyNRDUSJLXDZIZOQ-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibutyltin;bis(2-sulfanylethyl 2-sulfanylacetate)
CID 87537054
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
dibutyltin;diethyl (Z)-but-2-enedioate
CID 87233994
prop-2-enyl 2-tributylstannylacetate
CID 13096282
azane;prop-2-enyl propanoate
CID 87729437
triacontyl 2-sulfanylacetate
CID 54050148
dibutyltin;bis(ethyl hexanoate)
CID 87061264
(3-butoxy-3-oxopropyl)-butyltin
CID 88668068
chloromethane;prop-2-enyl propanoate
CID 174815872
propan-2-one;prop-2-enyl propanoate
CID 174904905
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231

Frequently Asked Questions

What is the IUPAC name of dibutyltin;bis(prop-2-enyl 2-sulfanylacetate)?
The IUPAC name of dibutyltin;bis(prop-2-enyl 2-sulfanylacetate) (CID 87478355) is dibutyltin;bis(prop-2-enyl 2-sulfanylacetate).
What is the SMILES notation for dibutyltin;bis(prop-2-enyl 2-sulfanylacetate)?
The canonical SMILES for dibutyltin;bis(prop-2-enyl 2-sulfanylacetate) is C=CCOC(=O)CS.C=CCOC(=O)CS.CCCC[Sn]CCCC.
What is the InChIKey of dibutyltin;bis(prop-2-enyl 2-sulfanylacetate)?
The InChIKey is NRDUSJLXDZIZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O2S.2C4H9.Sn/c2*1-2-3-7-5(6)4-8;2*1-3-4-2;/h2*2,8H,1,3-4H2;2*1,3-4H2,2H3;.
What are the key properties of dibutyltin;bis(prop-2-enyl 2-sulfanylacetate)?
dibutyltin;bis(prop-2-enyl 2-sulfanylacetate) has a molecular weight of 497.31 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin;bis(prop-2-enyl 2-sulfanylacetate) is sourced from PubChem (CID 87478355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).