ethyl 3-acetylsulfanyl-5-methylhexanoate

C11H20O3S — CID 134294475

IUPACethyl 3-acetylsulfanyl-5-methylhexanoate
SMILESCCOC(=O)CC(CC(C)C)SC(C)=O
InChIInChI=1S/C11H20O3S/c1-5-14-11(13)7-10(6-8(2)3)15-9(4)12/h8,10H,5-7H2,1-4H3
InChIKeyGSRZTIAXNHEJOL-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.63
Rot. Bonds6

About ethyl 3-acetylsulfanyl-5-methylhexanoate

ethyl 3-acetylsulfanyl-5-methylhexanoate (PubChem CID 134294475) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is ethyl 3-acetylsulfanyl-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-acetylsulfanyl-5-methylhexanoate
PubChem CID134294475
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nameethyl 3-acetylsulfanyl-5-methylhexanoate
SMILESCCOC(=O)CC(CC(C)C)SC(C)=O
InChIInChI=1S/C11H20O3S/c1-5-14-11(13)7-10(6-8(2)3)15-9(4)12/h8,10H,5-7H2,1-4H3
InChIKeyGSRZTIAXNHEJOL-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylsulfanyl-5-methylhexanoate?
The IUPAC name of ethyl 3-acetylsulfanyl-5-methylhexanoate (CID 134294475) is ethyl 3-acetylsulfanyl-5-methylhexanoate.
What is the SMILES notation for ethyl 3-acetylsulfanyl-5-methylhexanoate?
The canonical SMILES for ethyl 3-acetylsulfanyl-5-methylhexanoate is CCOC(=O)CC(CC(C)C)SC(C)=O.
What is the InChIKey of ethyl 3-acetylsulfanyl-5-methylhexanoate?
The InChIKey is GSRZTIAXNHEJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-5-14-11(13)7-10(6-8(2)3)15-9(4)12/h8,10H,5-7H2,1-4H3.
What are the key properties of ethyl 3-acetylsulfanyl-5-methylhexanoate?
ethyl 3-acetylsulfanyl-5-methylhexanoate has a molecular weight of 232.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylsulfanyl-5-methylhexanoate is sourced from PubChem (CID 134294475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).