tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)

C31H60O6S3Sn — CID 161099104

IUPACtris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)
SMILESCCCCC(CC)CSCC(=O)[O-].CCCCC(CC)CSCC(=O)[O-].CCCCC(CC)CSCC(=O)[O-].C[Sn+3]
InChIInChI=1S/3C10H20O2S.CH3.Sn/c3*1-3-5-6-9(4-2)7-13-8-10(11)12;;/h3*9H,3-8H2,1-2H3,(H,11,12);1H3;/q;;;;+3/p-3
InChIKeyUIEPRGXIAZMHQC-UHFFFAOYSA-K
MW743.73 g/mol
LogP5.26
Rot. Bonds24

About tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)

tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+) (PubChem CID 161099104) has the molecular formula C31H60O6S3Sn and a molecular weight of 743.73 g/mol. Its IUPAC name is tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+).

Molecular Properties

Compound Nametris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)
PubChem CID161099104
Molecular FormulaC31H60O6S3Sn
Molecular Weight743.73 g/mol
Exact Mass744.26
IUPAC Nametris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)
SMILESCCCCC(CC)CSCC(=O)[O-].CCCCC(CC)CSCC(=O)[O-].CCCCC(CC)CSCC(=O)[O-].C[Sn+3]
InChIInChI=1S/3C10H20O2S.CH3.Sn/c3*1-3-5-6-9(4-2)7-13-8-10(11)12;;/h3*9H,3-8H2,1-2H3,(H,11,12);1H3;/q;;;;+3/p-3
InChIKeyUIEPRGXIAZMHQC-UHFFFAOYSA-K
XLogP5.26
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.73
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

antimony(3+);tris(2-(2-ethylhexylsulfanyl)acetate)
CID 173393859
butyl-λ2-stannane;tris(2-(2-ethylhexylsulfanyl)acetic acid)
CID 173041967
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
zinc bis(3-ethylheptanoate)
CID 159696376
butyl-λ2-stannane;tris(2-(2-ethylhexylsulfanyl)acetic acid);sulfane
CID 173245996
antimony(3+);tris(2-(2-ethylhexylsulfanyl)-2-hydroxyacetate)
CID 173393888
tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)
CID 159601171
3-(butylsulfanylmethyl)heptane
CID 54216540
1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate
CID 88603422
S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
3-(2-ethylhexylsulfanyl)propan-1-amine
CID 66218302
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171

Frequently Asked Questions

What is the IUPAC name of tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)?
The IUPAC name of tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+) (CID 161099104) is tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+).
What is the SMILES notation for tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)?
The canonical SMILES for tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+) is CCCCC(CC)CSCC(=O)[O-].CCCCC(CC)CSCC(=O)[O-].CCCCC(CC)CSCC(=O)[O-].C[Sn+3].
What is the InChIKey of tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)?
The InChIKey is UIEPRGXIAZMHQC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20O2S.CH3.Sn/c3*1-3-5-6-9(4-2)7-13-8-10(11)12;;/h3*9H,3-8H2,1-2H3,(H,11,12);1H3;/q;;;;+3/p-3.
What are the key properties of tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)?
tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+) has a molecular weight of 743.73 g/mol, XLogP of 5.26, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+) is sourced from PubChem (CID 161099104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).