methyl 8-acetylsulfanyloctanoate

C11H20O3S — CID 539903

IUPACmethyl 8-acetylsulfanyloctanoate
SMILESCOC(=O)CCCCCCCSC(C)=O
InChIInChI=1S/C11H20O3S/c1-10(12)15-9-7-5-3-4-6-8-11(13)14-2/h3-9H2,1-2H3
InChIKeyMWGIDRDXYJCVPA-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.78
Rot. Bonds8

About methyl 8-acetylsulfanyloctanoate

methyl 8-acetylsulfanyloctanoate (PubChem CID 539903) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is methyl 8-acetylsulfanyloctanoate.

Molecular Properties

Compound Namemethyl 8-acetylsulfanyloctanoate
PubChem CID539903
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Namemethyl 8-acetylsulfanyloctanoate
SMILESCOC(=O)CCCCCCCSC(C)=O
InChIInChI=1S/C11H20O3S/c1-10(12)15-9-7-5-3-4-6-8-11(13)14-2/h3-9H2,1-2H3
InChIKeyMWGIDRDXYJCVPA-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Thiocyanatoethyl laurate
CID 9319
8-(Nonylsulfanyl)octanoic acid
CID 15775255
12-(Ethylthio)dodecanoic acid
CID 378339
10-Thiastearic acid
CID 128787
11-(Butylthio)-undecanoic acid
CID 229557
2-Mercaptoethyl octanoate
CID 93814
2-Mercaptoethyl decanoate
CID 105875
7-Decylsulfanylheptanoic acid
CID 44290076
11-(Ethylthio)undecanoic acid
CID 122099
2(3H)-Furanone, dihydro-5-(butylthio)-5-pentyl-
CID 3078223
Undecanoic acid, 11-isopropylthio-
CID 3025406
Docosanoic acid, thiodi-2,1-ethanediyl ester
CID 3046169

Frequently Asked Questions

What is the IUPAC name of methyl 8-acetylsulfanyloctanoate?
The IUPAC name of methyl 8-acetylsulfanyloctanoate (CID 539903) is methyl 8-acetylsulfanyloctanoate.
What is the SMILES notation for methyl 8-acetylsulfanyloctanoate?
The canonical SMILES for methyl 8-acetylsulfanyloctanoate is COC(=O)CCCCCCCSC(C)=O.
What is the InChIKey of methyl 8-acetylsulfanyloctanoate?
The InChIKey is MWGIDRDXYJCVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-10(12)15-9-7-5-3-4-6-8-11(13)14-2/h3-9H2,1-2H3.
What are the key properties of methyl 8-acetylsulfanyloctanoate?
methyl 8-acetylsulfanyloctanoate has a molecular weight of 232.34 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-acetylsulfanyloctanoate is sourced from PubChem (CID 539903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).