methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate

C12H24O3S2 — CID 134929553

IUPACmethyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate
SMILESCCSC(CC)(C(C)CC(=O)OC)S(=O)CC
InChIInChI=1S/C12H24O3S2/c1-6-12(16-7-2,17(14)8-3)10(4)9-11(13)15-5/h10H,6-9H2,1-5H3
InChIKeyCNOSMGJOABLNOJ-UHFFFAOYSA-N
MW280.45 g/mol
LogP2.81
Rot. Bonds8

About methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate

methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate (PubChem CID 134929553) has the molecular formula C12H24O3S2 and a molecular weight of 280.45 g/mol. Its IUPAC name is methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate
PubChem CID134929553
Molecular FormulaC12H24O3S2
Molecular Weight280.45 g/mol
Exact Mass280.12
IUPAC Namemethyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate
SMILESCCSC(CC)(C(C)CC(=O)OC)S(=O)CC
InChIInChI=1S/C12H24O3S2/c1-6-12(16-7-2,17(14)8-3)10(4)9-11(13)15-5/h10H,6-9H2,1-5H3
InChIKeyCNOSMGJOABLNOJ-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
methyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192460
Methyl 2-[4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5003631
Methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate
CID 11380372
Methyl 4-ethylsulfinyl-3,4-dimethylpentanoate
CID 57726027
Methyl 6-[2-(6-methoxy-3,3-dimethyl-6-oxohexyl)sulfinylethylsulfinyl]-4,4-dimethylhexanoate
CID 60059858
Methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexanoate
CID 60059868
Methyl 3-acetylsulfanyl-4-methylhexanoate
CID 118567715
Methyl 2,6-bis(acetylsulfanyl)-3-methylhexanoate
CID 139826252
Methyl 2,6-bis(acetylsulfanyl)-5-methylhexanoate
CID 139826275
Ethyl 3-acetylsulfanyl-4-methylthiane-2-carboxylate
CID 139880201
Methyl 6-ethylsulfinyl-4,4-dimethylhexanoate
CID 141053074

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate?
The IUPAC name of methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate (CID 134929553) is methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate.
What is the SMILES notation for methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate?
The canonical SMILES for methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate is CCSC(CC)(C(C)CC(=O)OC)S(=O)CC.
What is the InChIKey of methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate?
The InChIKey is CNOSMGJOABLNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S2/c1-6-12(16-7-2,17(14)8-3)10(4)9-11(13)15-5/h10H,6-9H2,1-5H3.
What are the key properties of methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate?
methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate has a molecular weight of 280.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate is sourced from PubChem (CID 134929553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).