methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate

C13H24O4S — CID 11380372

IUPACmethyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate
SMILESCOC(=O)CCSC(C(=O)OC)C(C)CC(C)C
InChIInChI=1S/C13H24O4S/c1-9(2)8-10(3)12(13(15)17-5)18-7-6-11(14)16-4/h9-10,12H,6-8H2,1-5H3
InChIKeyJEYPIGRWJWELSG-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.51
Rot. Bonds8

About methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate

methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate (PubChem CID 11380372) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate
PubChem CID11380372
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate
SMILESCOC(=O)CCSC(C(=O)OC)C(C)CC(C)C
InChIInChI=1S/C13H24O4S/c1-9(2)8-10(3)12(13(15)17-5)18-7-6-11(14)16-4/h9-10,12H,6-8H2,1-5H3
InChIKeyJEYPIGRWJWELSG-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
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-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate?
The IUPAC name of methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate (CID 11380372) is methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate.
What is the SMILES notation for methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate?
The canonical SMILES for methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate is COC(=O)CCSC(C(=O)OC)C(C)CC(C)C.
What is the InChIKey of methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate?
The InChIKey is JEYPIGRWJWELSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-9(2)8-10(3)12(13(15)17-5)18-7-6-11(14)16-4/h9-10,12H,6-8H2,1-5H3.
What are the key properties of methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate?
methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate has a molecular weight of 276.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate is sourced from PubChem (CID 11380372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).