bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate

C30H57O6S3Sb — CID 16684303

IUPACbis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate
SMILESCC(C)CCCCCSCC(=O)O[Sb](OC(=O)CSCCCCCC(C)C)OC(=O)CSCCCCCC(C)C
InChIInChI=1S/3C10H20O2S.Sb/c3*1-9(2)6-4-3-5-7-13-8-10(11)12;/h3*9H,3-8H2,1-2H3,(H,11,12);/q;;;+3/p-3
InChIKeyGZVYQBFTVZVHAI-UHFFFAOYSA-K
MW731.74 g/mol
LogP8.45
Rot. Bonds27

About bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate

bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate (PubChem CID 16684303) has the molecular formula C30H57O6S3Sb and a molecular weight of 731.74 g/mol. Its IUPAC name is bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate.

Molecular Properties

Compound Namebis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate
PubChem CID16684303
Molecular FormulaC30H57O6S3Sb
Molecular Weight731.74 g/mol
Exact Mass730.24
IUPAC Namebis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate
SMILESCC(C)CCCCCSCC(=O)O[Sb](OC(=O)CSCCCCCC(C)C)OC(=O)CSCCCCCC(C)C
InChIInChI=1S/3C10H20O2S.Sb/c3*1-9(2)6-4-3-5-7-13-8-10(11)12;/h3*9H,3-8H2,1-2H3,(H,11,12);/q;;;+3/p-3
InChIKeyGZVYQBFTVZVHAI-UHFFFAOYSA-K
XLogP8.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.74
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
CID 123726940
methyl 2-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834
bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
CID 18508383
dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
CID 22062378
dibutyl(dimethyl)stannane;bis(2-(6-methylheptylsulfanyl)acetic acid)
CID 157292375
9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate
CID 121342282
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
methyl 2-hexylsulfanylacetate
CID 12820437
methyl 21-methyldocosanoate
CID 14178788
2,2-diethyl-8-methylnonanoic acid
CID 162011616
methyl 2-(9-bromononylsulfanyl)acetate
CID 118535145
propan-2-yl 2-butylsulfanylacetate
CID 60716789

Frequently Asked Questions

What is the IUPAC name of bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate?
The IUPAC name of bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate (CID 16684303) is bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate.
What is the SMILES notation for bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate?
The canonical SMILES for bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate is CC(C)CCCCCSCC(=O)O[Sb](OC(=O)CSCCCCCC(C)C)OC(=O)CSCCCCCC(C)C.
What is the InChIKey of bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate?
The InChIKey is GZVYQBFTVZVHAI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20O2S.Sb/c3*1-9(2)6-4-3-5-7-13-8-10(11)12;/h3*9H,3-8H2,1-2H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate?
bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate has a molecular weight of 731.74 g/mol, XLogP of 8.45, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate is sourced from PubChem (CID 16684303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).