6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate

C36H72O4S2Sn — CID 14029260

IUPAC6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate
SMILESCCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChIInChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyHLRRSFOQAFMOTJ-UHFFFAOYSA-L
MW751.81 g/mol
LogP12.14
Rot. Bonds32

About 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate

6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate (PubChem CID 14029260) has the molecular formula C36H72O4S2Sn and a molecular weight of 751.81 g/mol. Its IUPAC name is 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate.

Molecular Properties

Compound Name6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate
PubChem CID14029260
Molecular FormulaC36H72O4S2Sn
Molecular Weight751.81 g/mol
Exact Mass752.39
IUPAC Name6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate
SMILESCCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChIInChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyHLRRSFOQAFMOTJ-UHFFFAOYSA-L
XLogP12.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.81
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate?
The IUPAC name of 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate (CID 14029260) is 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate.
What is the SMILES notation for 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate?
The canonical SMILES for 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate is CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate?
The InChIKey is HLRRSFOQAFMOTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2.
What are the key properties of 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate?
6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate has a molecular weight of 751.81 g/mol, XLogP of 12.14, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate is sourced from PubChem (CID 14029260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).