methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate

C12H20O4S2 — CID 139826275

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

About methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate

methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate (PubChem CID 139826275) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate
PubChem CID139826275
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Namemethyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate
SMILESCOC(=O)C(CCC(C)CSC(C)=O)SC(C)=O
InChIInChI=1S/C12H20O4S2/c1-8(7-17-9(2)13)5-6-11(12(15)16-4)18-10(3)14/h8,11H,5-7H2,1-4H3
InChIKeyNLFXCAONKJLLHB-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': '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
Methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 145518297
Methyl 6-acetylsulfanylhexanoate-d2
CID 44472854
Methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate
CID 134929553
1,10-Dioxa-3,12-dithiacyclooctadecane-9,18-dione
CID 10663525
Methyl 6-(pentylsulfanyl)hexanoate
CID 71340560
3-Acetylsulfanyl-5-methylhexanoic acid
CID 10013165
Methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate
CID 10154687
Methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate
CID 11380372

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate?
The IUPAC name of methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate (CID 139826275) is methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate.
What is the SMILES notation for methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate?
The canonical SMILES for methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate is COC(=O)C(CCC(C)CSC(C)=O)SC(C)=O.
What is the InChIKey of methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate?
The InChIKey is NLFXCAONKJLLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-8(7-17-9(2)13)5-6-11(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)-5-methylhexanoate?
methyl 2,6-bis(acetylsulfanyl)-5-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)-5-methylhexanoate is sourced from PubChem (CID 139826275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).