O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate

C47H92O3S3Sn — CID 139676871

IUPACO-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate
SMILESCCCCCCCC[Sn](OC(=S)C(C)CCCCCCCC(C)C)(OC(=S)C(C)CCCCCCCC(C)C)OC(=S)C(C)CCCCCCCC(C)C
InChIInChI=1S/3C13H26OS.C8H17.Sn/c3*1-11(2)9-7-5-4-6-8-10-12(3)13(14)15;1-3-5-7-8-6-4-2;/h3*11-12H,4-10H2,1-3H3,(H,14,15);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyCZKSWIPBFNNKDG-UHFFFAOYSA-K
MW920.16 g/mol
LogP17.39
Rot. Bonds37

About O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate

O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate (PubChem CID 139676871) has the molecular formula C47H92O3S3Sn and a molecular weight of 920.16 g/mol. Its IUPAC name is O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate.

Molecular Properties

Compound NameO-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate
PubChem CID139676871
Molecular FormulaC47H92O3S3Sn
Molecular Weight920.16 g/mol
Exact Mass920.52
IUPAC NameO-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate
SMILESCCCCCCCC[Sn](OC(=S)C(C)CCCCCCCC(C)C)(OC(=S)C(C)CCCCCCCC(C)C)OC(=S)C(C)CCCCCCCC(C)C
InChIInChI=1S/3C13H26OS.C8H17.Sn/c3*1-11(2)9-7-5-4-6-8-10-12(3)13(14)15;1-3-5-7-8-6-4-2;/h3*11-12H,4-10H2,1-3H3,(H,14,15);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyCZKSWIPBFNNKDG-UHFFFAOYSA-K
XLogP17.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.16
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl 2-methyldecanethioate
CID 154148203
2-methyloctacosane
CID 519147
2-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
hydroxylamine;2-methylnonadecane
CID 87902402
methane;2-methylicosane
CID 157337652
2-methylnonane;heptahydrofluoride
CID 160801749
alumane;2-methyldecane
CID 174844655
azane;2-methyloctadecane
CID 175414560
2-methyltricosane;hydrate
CID 172783998
2-methylheptadecane;hydrobromide
CID 174866228

Frequently Asked Questions

What is the IUPAC name of O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate?
The IUPAC name of O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate (CID 139676871) is O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate.
What is the SMILES notation for O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate?
The canonical SMILES for O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate is CCCCCCCC[Sn](OC(=S)C(C)CCCCCCCC(C)C)(OC(=S)C(C)CCCCCCCC(C)C)OC(=S)C(C)CCCCCCCC(C)C.
What is the InChIKey of O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate?
The InChIKey is CZKSWIPBFNNKDG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H26OS.C8H17.Sn/c3*1-11(2)9-7-5-4-6-8-10-12(3)13(14)15;1-3-5-7-8-6-4-2;/h3*11-12H,4-10H2,1-3H3,(H,14,15);1,3-8H2,2H3;/q;;;;+3/p-3.
What are the key properties of O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate?
O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate has a molecular weight of 920.16 g/mol, XLogP of 17.39, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate is sourced from PubChem (CID 139676871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).