octyltin(3+);tris(2-(sulfanylmethyl)decanoate)

C41H80O6S3Sn — CID 160692839

IUPACoctyltin(3+);tris(2-(sulfanylmethyl)decanoate)
SMILESCCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].CCCCCCCC[Sn+3]
InChIInChI=1S/3C11H22O2S.C8H17.Sn/c3*1-2-3-4-5-6-7-8-10(9-14)11(12)13;1-3-5-7-8-6-4-2;/h3*10,14H,2-9H2,1H3,(H,12,13);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyRPPYRNLPHFTSIN-UHFFFAOYSA-K
MW884.00 g/mol
LogP9.03
Rot. Bonds33

About octyltin(3+);tris(2-(sulfanylmethyl)decanoate)

octyltin(3+);tris(2-(sulfanylmethyl)decanoate) (PubChem CID 160692839) has the molecular formula C41H80O6S3Sn and a molecular weight of 884.00 g/mol. Its IUPAC name is octyltin(3+);tris(2-(sulfanylmethyl)decanoate).

Molecular Properties

Compound Nameoctyltin(3+);tris(2-(sulfanylmethyl)decanoate)
PubChem CID160692839
Molecular FormulaC41H80O6S3Sn
Molecular Weight884.00 g/mol
Exact Mass884.41
IUPAC Nameoctyltin(3+);tris(2-(sulfanylmethyl)decanoate)
SMILESCCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].CCCCCCCC[Sn+3]
InChIInChI=1S/3C11H22O2S.C8H17.Sn/c3*1-2-3-4-5-6-7-8-10(9-14)11(12)13;1-3-5-7-8-6-4-2;/h3*10,14H,2-9H2,1H3,(H,12,13);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyRPPYRNLPHFTSIN-UHFFFAOYSA-K
XLogP9.03
TPSA120.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.00
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 159739787
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
magnesium bis(2-propyldodecanoate)
CID 21393972
potassium 2-ethyldodecanoate
CID 90238812
lithium 2-ethyloctanoate
CID 155386691
CID 102267675
CID 102267675
2-(sulfanylmethyl)octadecaneperoxoic acid
CID 88848144
bis(2-decyltetradecanoate);bis(tributylazanium)
CID 161307168
CID 21474875
CID 21474875
antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)
CID 159711690
tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)
CID 159298072

Frequently Asked Questions

What is the IUPAC name of octyltin(3+);tris(2-(sulfanylmethyl)decanoate)?
The IUPAC name of octyltin(3+);tris(2-(sulfanylmethyl)decanoate) (CID 160692839) is octyltin(3+);tris(2-(sulfanylmethyl)decanoate).
What is the SMILES notation for octyltin(3+);tris(2-(sulfanylmethyl)decanoate)?
The canonical SMILES for octyltin(3+);tris(2-(sulfanylmethyl)decanoate) is CCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].CCCCCCCC[Sn+3].
What is the InChIKey of octyltin(3+);tris(2-(sulfanylmethyl)decanoate)?
The InChIKey is RPPYRNLPHFTSIN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H22O2S.C8H17.Sn/c3*1-2-3-4-5-6-7-8-10(9-14)11(12)13;1-3-5-7-8-6-4-2;/h3*10,14H,2-9H2,1H3,(H,12,13);1,3-8H2,2H3;/q;;;;+3/p-3.
What are the key properties of octyltin(3+);tris(2-(sulfanylmethyl)decanoate)?
octyltin(3+);tris(2-(sulfanylmethyl)decanoate) has a molecular weight of 884.00 g/mol, XLogP of 9.03, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for octyltin(3+);tris(2-(sulfanylmethyl)decanoate) is sourced from PubChem (CID 160692839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).