6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate

C22H44O4S2Sn — CID 22833324

IUPAC6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate
SMILESCC(C)CCCCCOC(=O)CS[Sn](C)(C)SCC(=O)OCCCCCC(C)C
InChIInChI=1S/2C10H20O2S.2CH3.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2
InChIKeyIRFPIPNMASANJY-UHFFFAOYSA-L
MW555.44 g/mol
LogP6.67
Rot. Bonds18

About 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate

6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate (PubChem CID 22833324) has the molecular formula C22H44O4S2Sn and a molecular weight of 555.44 g/mol. Its IUPAC name is 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate.

Molecular Properties

Compound Name6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate
PubChem CID22833324
Molecular FormulaC22H44O4S2Sn
Molecular Weight555.44 g/mol
Exact Mass556.17
IUPAC Name6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate
SMILESCC(C)CCCCCOC(=O)CS[Sn](C)(C)SCC(=O)OCCCCCC(C)C
InChIInChI=1S/2C10H20O2S.2CH3.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2
InChIKeyIRFPIPNMASANJY-UHFFFAOYSA-L
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate?
The IUPAC name of 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate (CID 22833324) is 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate.
What is the SMILES notation for 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate?
The canonical SMILES for 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate is CC(C)CCCCCOC(=O)CS[Sn](C)(C)SCC(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate?
The InChIKey is IRFPIPNMASANJY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2S.2CH3.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2.
What are the key properties of 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate?
6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate has a molecular weight of 555.44 g/mol, XLogP of 6.67, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-[dimethyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate is sourced from PubChem (CID 22833324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).