(3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)

C37H70O8S3Sn — CID 19598927

IUPAC(3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)
SMILESCCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCOC(=O)CC[Sn+3]
InChIInChI=1S/3C10H20O2S.C7H13O2.Sn/c3*1-3-5-6-8(4-2)7-9(13)10(11)12;1-3-5-6-9-7(8)4-2;/h3*8-9,13H,3-7H2,1-2H3,(H,11,12);2-6H2,1H3;/q;;;;+3/p-3
InChIKeyYVDJTOPSAUNOEV-UHFFFAOYSA-K
MW857.87 g/mol
LogP6.23
Rot. Bonds26

About (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)

(3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate) (PubChem CID 19598927) has the molecular formula C37H70O8S3Sn and a molecular weight of 857.87 g/mol. Its IUPAC name is (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate).

Molecular Properties

Compound Name(3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)
PubChem CID19598927
Molecular FormulaC37H70O8S3Sn
Molecular Weight857.87 g/mol
Exact Mass858.33
IUPAC Name(3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)
SMILESCCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCOC(=O)CC[Sn+3]
InChIInChI=1S/3C10H20O2S.C7H13O2.Sn/c3*1-3-5-6-8(4-2)7-9(13)10(11)12;1-3-5-6-9-7(8)4-2;/h3*8-9,13H,3-7H2,1-2H3,(H,11,12);2-6H2,1H3;/q;;;;+3/p-3
InChIKeyYVDJTOPSAUNOEV-UHFFFAOYSA-K
XLogP6.23
TPSA146.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.87
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate) 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(4-ethyl-2-sulfanyloctanoate);tin(4+)
CID 158685009
(3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)
CID 173205426
4-butanoyloxybutyl 4-ethyloctanoate
CID 176849510
dibutyl 3-ethyltridecanedioate
CID 87116234
7-ethylhexadecyl hexanoate
CID 141147025
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
butyl 3-[butyl(2-ethylhexyl)amino]propanoate
CID 87784711
2-(2-ethylhexyl)nonanoic acid;octyl nonanoate
CID 159758073
bis(4-methyloctyl) butanedioate
CID 177339681

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)?
The IUPAC name of (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate) (CID 19598927) is (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate).
What is the SMILES notation for (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)?
The canonical SMILES for (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate) is CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCOC(=O)CC[Sn+3].
What is the InChIKey of (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)?
The InChIKey is YVDJTOPSAUNOEV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20O2S.C7H13O2.Sn/c3*1-3-5-6-8(4-2)7-9(13)10(11)12;1-3-5-6-9-7(8)4-2;/h3*8-9,13H,3-7H2,1-2H3,(H,11,12);2-6H2,1H3;/q;;;;+3/p-3.
What are the key properties of (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)?
(3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate) has a molecular weight of 857.87 g/mol, XLogP of 6.23, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate) is sourced from PubChem (CID 19598927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).