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

C34H66O6S3Sn — CID 159739787

IUPACmethyltin(3+);tris(2-(sulfanylmethyl)decanoate)
SMILESCCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].C[Sn+3]
InChIInChI=1S/3C11H22O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-10(9-14)11(12)13;;/h3*10,14H,2-9H2,1H3,(H,12,13);1H3;/q;;;;+3/p-3
InChIKeyNCHPANLKGNXFRX-UHFFFAOYSA-K
MW785.81 g/mol
LogP6.30
Rot. Bonds27

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

methyltin(3+);tris(2-(sulfanylmethyl)decanoate) (PubChem CID 159739787) has the molecular formula C34H66O6S3Sn and a molecular weight of 785.81 g/mol. Its IUPAC name is methyltin(3+);tris(2-(sulfanylmethyl)decanoate).

Molecular Properties

Compound Namemethyltin(3+);tris(2-(sulfanylmethyl)decanoate)
PubChem CID159739787
Molecular FormulaC34H66O6S3Sn
Molecular Weight785.81 g/mol
Exact Mass786.30
IUPAC Namemethyltin(3+);tris(2-(sulfanylmethyl)decanoate)
SMILESCCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].C[Sn+3]
InChIInChI=1S/3C11H22O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-10(9-14)11(12)13;;/h3*10,14H,2-9H2,1H3,(H,12,13);1H3;/q;;;;+3/p-3
InChIKeyNCHPANLKGNXFRX-UHFFFAOYSA-K
XLogP6.30
TPSA120.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.81
LogP ≤ 56.30
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

octyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 160692839
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
2-(sulfanylmethyl)octadecaneperoxoic acid
CID 88848144
CID 102267675
CID 102267675
bis(2-decyltetradecanoate);bis(tributylazanium)
CID 161307168
CID 21474875
CID 21474875
antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)
CID 159711690
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007

Frequently Asked Questions

What is the IUPAC name of methyltin(3+);tris(2-(sulfanylmethyl)decanoate)?
The IUPAC name of methyltin(3+);tris(2-(sulfanylmethyl)decanoate) (CID 159739787) is methyltin(3+);tris(2-(sulfanylmethyl)decanoate).
What is the SMILES notation for methyltin(3+);tris(2-(sulfanylmethyl)decanoate)?
The canonical SMILES for methyltin(3+);tris(2-(sulfanylmethyl)decanoate) is CCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].CCCCCCCCC(CS)C(=O)[O-].C[Sn+3].
What is the InChIKey of methyltin(3+);tris(2-(sulfanylmethyl)decanoate)?
The InChIKey is NCHPANLKGNXFRX-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H22O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-10(9-14)11(12)13;;/h3*10,14H,2-9H2,1H3,(H,12,13);1H3;/q;;;;+3/p-3.
What are the key properties of methyltin(3+);tris(2-(sulfanylmethyl)decanoate)?
methyltin(3+);tris(2-(sulfanylmethyl)decanoate) has a molecular weight of 785.81 g/mol, XLogP of 6.30, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyltin(3+);tris(2-(sulfanylmethyl)decanoate) is sourced from PubChem (CID 159739787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).