methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate

C12H20O4S2 — CID 139826252

IUPACmethyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate
SMILESCOC(=O)C(SC(C)=O)C(C)CCCSC(C)=O
InChIInChI=1S/C12H20O4S2/c1-8(6-5-7-17-9(2)13)11(12(15)16-4)18-10(3)14/h8,11H,5-7H2,1-4H3
InChIKeyKAFGNFPMCGBROG-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.50
Rot. Bonds7

About methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate

methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate (PubChem CID 139826252) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate
PubChem CID139826252
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Namemethyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate
SMILESCOC(=O)C(SC(C)=O)C(C)CCCSC(C)=O
InChIInChI=1S/C12H20O4S2/c1-8(6-5-7-17-9(2)13)11(12(15)16-4)18-10(3)14/h8,11H,5-7H2,1-4H3
InChIKeyKAFGNFPMCGBROG-UHFFFAOYSA-N
XLogP2.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Methyl 6-acetylsulfanylhexanoate
CID 44472838
Methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339887
Methyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340243
Methyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340986
Bis(2-ethylhexyl) thiodivalerate
CID 14885133
Methyl thiecane-6-carboxylate
CID 15636157
Methyl 6-acetylsulfanylhexanoate-d2
CID 44472854
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
Methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate
CID 134929553
[2-Ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
CID 135045476
Methyl 2-fluoro-3-(thiolan-3-yl)propanoate
CID 105446130
Methyl 2-fluoro-2-(thian-3-yl)acetate
CID 105446132

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate?
The IUPAC name of methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate (CID 139826252) is methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate.
What is the SMILES notation for methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate?
The canonical SMILES for methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate is COC(=O)C(SC(C)=O)C(C)CCCSC(C)=O.
What is the InChIKey of methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate?
The InChIKey is KAFGNFPMCGBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-8(6-5-7-17-9(2)13)11(12(15)16-4)18-10(3)14/h8,11H,5-7H2,1-4H3.
What are the key properties of methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate?
methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate has a molecular weight of 292.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate is sourced from PubChem (CID 139826252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).