[bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate

C44H84O8S3Sn — CID 139683681

IUPAC[bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
SMILESCCCCCCCCOC(=O)CC[Sn](OC(=O)C(CS)CCCCCC(C)C)(OC(=O)C(CS)CCCCCC(C)C)OC(=O)C(CS)CCCCCC(C)C
InChIInChI=1S/3C11H22O2S.C11H21O2.Sn/c3*1-9(2)6-4-3-5-7-10(8-14)11(12)13;1-3-5-6-7-8-9-10-13-11(12)4-2;/h3*9-10,14H,3-8H2,1-2H3,(H,12,13);2-10H2,1H3;/q;;;;+3/p-3
InChIKeyMGRWGBIFWSPAAB-UHFFFAOYSA-K
MW956.06 g/mol
LogP12.31
Rot. Bonds37

About [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate

[bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate (PubChem CID 139683681) has the molecular formula C44H84O8S3Sn and a molecular weight of 956.06 g/mol. Its IUPAC name is [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate.

Molecular Properties

Compound Name[bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
PubChem CID139683681
Molecular FormulaC44H84O8S3Sn
Molecular Weight956.06 g/mol
Exact Mass956.44
IUPAC Name[bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
SMILESCCCCCCCCOC(=O)CC[Sn](OC(=O)C(CS)CCCCCC(C)C)(OC(=O)C(CS)CCCCCC(C)C)OC(=O)C(CS)CCCCCC(C)C
InChIInChI=1S/3C11H22O2S.C11H21O2.Sn/c3*1-9(2)6-4-3-5-7-10(8-14)11(12)13;1-3-5-6-7-8-9-10-13-11(12)4-2;/h3*9-10,14H,3-8H2,1-2H3,(H,12,13);2-10H2,1H3;/q;;;;+3/p-3
InChIKeyMGRWGBIFWSPAAB-UHFFFAOYSA-K
XLogP12.31
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.06
LogP ≤ 512.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139683700
[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139785475
[dibutyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 140591803
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056

Frequently Asked Questions

What is the IUPAC name of [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
The IUPAC name of [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate (CID 139683681) is [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate.
What is the SMILES notation for [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
The canonical SMILES for [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate is CCCCCCCCOC(=O)CC[Sn](OC(=O)C(CS)CCCCCC(C)C)(OC(=O)C(CS)CCCCCC(C)C)OC(=O)C(CS)CCCCCC(C)C.
What is the InChIKey of [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
The InChIKey is MGRWGBIFWSPAAB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H22O2S.C11H21O2.Sn/c3*1-9(2)6-4-3-5-7-10(8-14)11(12)13;1-3-5-6-7-8-9-10-13-11(12)4-2;/h3*9-10,14H,3-8H2,1-2H3,(H,12,13);2-10H2,1H3;/q;;;;+3/p-3.
What are the key properties of [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
[bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate has a molecular weight of 956.06 g/mol, XLogP of 12.31, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate is sourced from PubChem (CID 139683681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).