tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)

C44H86O9S3Sn — CID 159601171

IUPACtris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)
SMILESCCCCC(CC)CSCCC(O)C(=O)[O-].CCCCC(CC)CSCCC(O)C(=O)[O-].CCCCC(CC)CSCCC(O)C(=O)[O-].CCCCCCCC[Sn+3]
InChIInChI=1S/3C12H24O3S.C8H17.Sn/c3*1-3-5-6-10(4-2)9-16-8-7-11(13)12(14)15;1-3-5-7-8-6-4-2;/h3*10-11,13H,3-9H2,1-2H3,(H,14,15);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyMLMRDZUAXNSRKM-UHFFFAOYSA-K
MW974.07 g/mol
LogP7.24
Rot. Bonds36

About tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)

tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+) (PubChem CID 159601171) has the molecular formula C44H86O9S3Sn and a molecular weight of 974.07 g/mol. Its IUPAC name is tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+).

Molecular Properties

Compound Nametris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)
PubChem CID159601171
Molecular FormulaC44H86O9S3Sn
Molecular Weight974.07 g/mol
Exact Mass974.45
IUPAC Nametris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)
SMILESCCCCC(CC)CSCCC(O)C(=O)[O-].CCCCC(CC)CSCCC(O)C(=O)[O-].CCCCC(CC)CSCCC(O)C(=O)[O-].CCCCCCCC[Sn+3]
InChIInChI=1S/3C12H24O3S.C8H17.Sn/c3*1-3-5-6-10(4-2)9-16-8-7-11(13)12(14)15;1-3-5-7-8-6-4-2;/h3*10-11,13H,3-9H2,1-2H3,(H,14,15);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyMLMRDZUAXNSRKM-UHFFFAOYSA-K
XLogP7.24
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.07
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+) 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

tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)
CID 161099104
antimony(3+);tris(2-(2-ethylhexylsulfanyl)-2-hydroxyacetate)
CID 173393888
antimony(3+);tris(2-(2-ethylhexylsulfanyl)acetate)
CID 173393859
(2S)-2-hydroxyoctadecanoate
CID 21145041
3-(butylsulfanylmethyl)heptane
CID 54216540
2-hydroxydocosanoate
CID 22361325
azanium 2-hydroxydodecanoate
CID 139935066
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
strontium bis(2-hydroxytetradecanoate)
CID 19990057
magnesium bis(2-hydroxyhexanoate)
CID 139844837
(2R)-2-hydroxyheptanoate
CID 7054559
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109

Frequently Asked Questions

What is the IUPAC name of tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)?
The IUPAC name of tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+) (CID 159601171) is tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+).
What is the SMILES notation for tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)?
The canonical SMILES for tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+) is CCCCC(CC)CSCCC(O)C(=O)[O-].CCCCC(CC)CSCCC(O)C(=O)[O-].CCCCC(CC)CSCCC(O)C(=O)[O-].CCCCCCCC[Sn+3].
What is the InChIKey of tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)?
The InChIKey is MLMRDZUAXNSRKM-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H24O3S.C8H17.Sn/c3*1-3-5-6-10(4-2)9-16-8-7-11(13)12(14)15;1-3-5-7-8-6-4-2;/h3*10-11,13H,3-9H2,1-2H3,(H,14,15);1,3-8H2,2H3;/q;;;;+3/p-3.
What are the key properties of tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)?
tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+) has a molecular weight of 974.07 g/mol, XLogP of 7.24, 36 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+) is sourced from PubChem (CID 159601171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).