[bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate

C33H64O6S3Sn — CID 139922287

IUPAC[bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate
SMILESCCCCC(CC)CC(S)C(=O)O[Sn](OC(=O)C(S)CC(CC)CCCC)(OC(=O)C(S)CC(CC)CCCC)C(C)C
InChIInChI=1S/3C10H20O2S.C3H7.Sn/c3*1-3-5-6-8(4-2)7-9(13)10(11)12;1-3-2;/h3*8-9,13H,3-7H2,1-2H3,(H,11,12);3H,1-2H3;/q;;;;+3/p-3
InChIKeyISPZNBKQIQYLDE-UHFFFAOYSA-K
MW771.78 g/mol
LogP9.68
Rot. Bonds25

About [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate

[bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate (PubChem CID 139922287) has the molecular formula C33H64O6S3Sn and a molecular weight of 771.78 g/mol. Its IUPAC name is [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate.

Molecular Properties

Compound Name[bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate
PubChem CID139922287
Molecular FormulaC33H64O6S3Sn
Molecular Weight771.78 g/mol
Exact Mass772.29
IUPAC Name[bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate
SMILESCCCCC(CC)CC(S)C(=O)O[Sn](OC(=O)C(S)CC(CC)CCCC)(OC(=O)C(S)CC(CC)CCCC)C(C)C
InChIInChI=1S/3C10H20O2S.C3H7.Sn/c3*1-3-5-6-8(4-2)7-9(13)10(11)12;1-3-2;/h3*8-9,13H,3-7H2,1-2H3,(H,11,12);3H,1-2H3;/q;;;;+3/p-3
InChIKeyISPZNBKQIQYLDE-UHFFFAOYSA-K
XLogP9.68
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.78
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate with MolForge

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Related Compounds

tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
CID 158685009
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
(3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)
CID 19598927
(3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)
CID 173205426
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
(2R,4S)-4-ethyloctan-2-ol
CID 7015159
2-chloro-4-ethyloctanamide
CID 151338743
2-ethylhexyl 2-methylbutanoate
CID 3023949
5-ethyl-3-hydroxynonan-2-one
CID 174582853
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862

Frequently Asked Questions

What is the IUPAC name of [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate?
The IUPAC name of [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate (CID 139922287) is [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate.
What is the SMILES notation for [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate?
The canonical SMILES for [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate is CCCCC(CC)CC(S)C(=O)O[Sn](OC(=O)C(S)CC(CC)CCCC)(OC(=O)C(S)CC(CC)CCCC)C(C)C.
What is the InChIKey of [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate?
The InChIKey is ISPZNBKQIQYLDE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20O2S.C3H7.Sn/c3*1-3-5-6-8(4-2)7-9(13)10(11)12;1-3-2;/h3*8-9,13H,3-7H2,1-2H3,(H,11,12);3H,1-2H3;/q;;;;+3/p-3.
What are the key properties of [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate?
[bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate has a molecular weight of 771.78 g/mol, XLogP of 9.68, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate is sourced from PubChem (CID 139922287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).