6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate

C31H60O6S3Sn — CID 22833337

IUPAC6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate
SMILESCC(C)CCCCCOC(=O)CS[Sn](C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChIInChI=1S/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3
InChIKeyNIXLJQORAUOBAU-UHFFFAOYSA-K
MW743.73 g/mol
LogP9.03
Rot. Bonds27

About 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate

6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate (PubChem CID 22833337) has the molecular formula C31H60O6S3Sn and a molecular weight of 743.73 g/mol. Its IUPAC name is 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate.

Molecular Properties

Compound Name6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate
PubChem CID22833337
Molecular FormulaC31H60O6S3Sn
Molecular Weight743.73 g/mol
Exact Mass744.26
IUPAC Name6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate
SMILESCC(C)CCCCCOC(=O)CS[Sn](C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChIInChI=1S/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3
InChIKeyNIXLJQORAUOBAU-UHFFFAOYSA-K
XLogP9.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.73
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate?
The IUPAC name of 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate (CID 22833337) is 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate.
What is the SMILES notation for 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate?
The canonical SMILES for 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate is CC(C)CCCCCOC(=O)CS[Sn](C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate?
The InChIKey is NIXLJQORAUOBAU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3.
What are the key properties of 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate?
6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate has a molecular weight of 743.73 g/mol, XLogP of 9.03, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate is sourced from PubChem (CID 22833337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).