[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate

C46H90O6S3Sn — CID 139805815

IUPAC[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate
SMILESCCCCCCCCCCCCC(CS)C(=O)O[Sn](C)(OC(=O)C(CS)CCCCCCCCCCCC)OC(=O)C(CS)CCCCCCCCCCCC
InChIInChI=1S/3C15H30O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-14(13-18)15(16)17;;/h3*14,18H,2-13H2,1H3,(H,16,17);1H3;/q;;;;+3/p-3
InChIKeyHHOSQWRTXPFYCR-UHFFFAOYSA-K
MW954.13 g/mol
LogP14.76
Rot. Bonds42

About [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate

[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate (PubChem CID 139805815) has the molecular formula C46H90O6S3Sn and a molecular weight of 954.13 g/mol. Its IUPAC name is [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate.

Molecular Properties

Compound Name[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate
PubChem CID139805815
Molecular FormulaC46H90O6S3Sn
Molecular Weight954.13 g/mol
Exact Mass954.49
IUPAC Name[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate
SMILESCCCCCCCCCCCCC(CS)C(=O)O[Sn](C)(OC(=O)C(CS)CCCCCCCCCCCC)OC(=O)C(CS)CCCCCCCCCCCC
InChIInChI=1S/3C15H30O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-14(13-18)15(16)17;;/h3*14,18H,2-13H2,1H3,(H,16,17);1H3;/q;;;;+3/p-3
InChIKeyHHOSQWRTXPFYCR-UHFFFAOYSA-K
XLogP14.76
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.13
LogP ≤ 514.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
2-(sulfanylmethyl)octadecaneperoxoic acid
CID 88848144
[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
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
[butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate
CID 139668458
[bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139683681
9,11-dipentylnonadecan-10-one
CID 174915946
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
11,13-diheptyltricosan-12-one
CID 175328104
[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139683700
methyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 159739787

Frequently Asked Questions

What is the IUPAC name of [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate?
The IUPAC name of [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate (CID 139805815) is [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate.
What is the SMILES notation for [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate?
The canonical SMILES for [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate is CCCCCCCCCCCCC(CS)C(=O)O[Sn](C)(OC(=O)C(CS)CCCCCCCCCCCC)OC(=O)C(CS)CCCCCCCCCCCC.
What is the InChIKey of [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate?
The InChIKey is HHOSQWRTXPFYCR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C15H30O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-14(13-18)15(16)17;;/h3*14,18H,2-13H2,1H3,(H,16,17);1H3;/q;;;;+3/p-3.
What are the key properties of [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate?
[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate has a molecular weight of 954.13 g/mol, XLogP of 14.76, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate is sourced from PubChem (CID 139805815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).