methyl 3-acetylsulfanyl-4-methylhexanoate

C10H18O3S — CID 118567715

IUPACmethyl 3-acetylsulfanyl-4-methylhexanoate
SMILESCCC(C)C(CC(=O)OC)SC(C)=O
InChIInChI=1S/C10H18O3S/c1-5-7(2)9(14-8(3)11)6-10(12)13-4/h7,9H,5-6H2,1-4H3
InChIKeyMTHFGALUTZUZQV-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.24
Rot. Bonds5

About methyl 3-acetylsulfanyl-4-methylhexanoate

methyl 3-acetylsulfanyl-4-methylhexanoate (PubChem CID 118567715) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 3-acetylsulfanyl-4-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-acetylsulfanyl-4-methylhexanoate
PubChem CID118567715
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namemethyl 3-acetylsulfanyl-4-methylhexanoate
SMILESCCC(C)C(CC(=O)OC)SC(C)=O
InChIInChI=1S/C10H18O3S/c1-5-7(2)9(14-8(3)11)6-10(12)13-4/h7,9H,5-6H2,1-4H3
InChIKeyMTHFGALUTZUZQV-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.24
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 methyl 3-acetylsulfanyl-4-methylhexanoate?
The IUPAC name of methyl 3-acetylsulfanyl-4-methylhexanoate (CID 118567715) is methyl 3-acetylsulfanyl-4-methylhexanoate.
What is the SMILES notation for methyl 3-acetylsulfanyl-4-methylhexanoate?
The canonical SMILES for methyl 3-acetylsulfanyl-4-methylhexanoate is CCC(C)C(CC(=O)OC)SC(C)=O.
What is the InChIKey of methyl 3-acetylsulfanyl-4-methylhexanoate?
The InChIKey is MTHFGALUTZUZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-5-7(2)9(14-8(3)11)6-10(12)13-4/h7,9H,5-6H2,1-4H3.
What are the key properties of methyl 3-acetylsulfanyl-4-methylhexanoate?
methyl 3-acetylsulfanyl-4-methylhexanoate has a molecular weight of 218.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetylsulfanyl-4-methylhexanoate is sourced from PubChem (CID 118567715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).