didodecyltin;pentyl butanedithioate

C33H68S2Sn — CID 88779485

IUPACdidodecyltin;pentyl butanedithioate
SMILESCCCCCCCCCCCC[Sn]CCCCCCCCCCCC.CCCCCSC(=S)CCC
InChIInChI=1S/2C12H25.C9H18S2.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-6-8-11-9(10)7-4-2;/h2*1,3-12H2,2H3;3-8H2,1-2H3;
InChIKeyACNMHCSNDWLYEM-UHFFFAOYSA-N
MW647.75 g/mol
LogP13.41
Rot. Bonds28

About didodecyltin;pentyl butanedithioate

didodecyltin;pentyl butanedithioate (PubChem CID 88779485) has the molecular formula C33H68S2Sn and a molecular weight of 647.75 g/mol. Its IUPAC name is didodecyltin;pentyl butanedithioate.

Molecular Properties

Compound Namedidodecyltin;pentyl butanedithioate
PubChem CID88779485
Molecular FormulaC33H68S2Sn
Molecular Weight647.75 g/mol
Exact Mass648.38
IUPAC Namedidodecyltin;pentyl butanedithioate
SMILESCCCCCCCCCCCC[Sn]CCCCCCCCCCCC.CCCCCSC(=S)CCC
InChIInChI=1S/2C12H25.C9H18S2.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-6-8-11-9(10)7-4-2;/h2*1,3-12H2,2H3;3-8H2,1-2H3;
InChIKeyACNMHCSNDWLYEM-UHFFFAOYSA-N
XLogP13.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dioctyltin;octyl 2-hydroxyethanedithioate
CID 161383308
octyl nonanedithioate
CID 3826272
docosyl 2-hydroxyethanedithioate
CID 174514377
didodecyltin;dihydrate
CID 87238842
boric acid;di(nonyl)tin
CID 174438027
heptyl carbamodithioate
CID 3738854
pentyl ethanedithioate
CID 157162445
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
sodium;hydride;octyl carbamodithioate
CID 175140209
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
S-octadecyl butanethioate;trimethylstannane
CID 173446617
octadecyl prop-2-enedithioate
CID 15178433

Frequently Asked Questions

What is the IUPAC name of didodecyltin;pentyl butanedithioate?
The IUPAC name of didodecyltin;pentyl butanedithioate (CID 88779485) is didodecyltin;pentyl butanedithioate.
What is the SMILES notation for didodecyltin;pentyl butanedithioate?
The canonical SMILES for didodecyltin;pentyl butanedithioate is CCCCCCCCCCCC[Sn]CCCCCCCCCCCC.CCCCCSC(=S)CCC.
What is the InChIKey of didodecyltin;pentyl butanedithioate?
The InChIKey is ACNMHCSNDWLYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H25.C9H18S2.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-6-8-11-9(10)7-4-2;/h2*1,3-12H2,2H3;3-8H2,1-2H3;.
What are the key properties of didodecyltin;pentyl butanedithioate?
didodecyltin;pentyl butanedithioate has a molecular weight of 647.75 g/mol, XLogP of 13.41, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyltin;pentyl butanedithioate is sourced from PubChem (CID 88779485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).