methyl 2-acetyloxy-4-methylsulfanylbutanoate

C8H14O4S — CID 86132149

IUPACmethyl 2-acetyloxy-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)OC(C)=O
InChIInChI=1S/C8H14O4S/c1-6(9)12-7(4-5-13-3)8(10)11-2/h7H,4-5H2,1-3H3
InChIKeyPNBWKPSDRNTGBN-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.84
Rot. Bonds5

About methyl 2-acetyloxy-4-methylsulfanylbutanoate

methyl 2-acetyloxy-4-methylsulfanylbutanoate (PubChem CID 86132149) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl 2-acetyloxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-4-methylsulfanylbutanoate
PubChem CID86132149
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl 2-acetyloxy-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)OC(C)=O
InChIInChI=1S/C8H14O4S/c1-6(9)12-7(4-5-13-3)8(10)11-2/h7H,4-5H2,1-3H3
InChIKeyPNBWKPSDRNTGBN-UHFFFAOYSA-N
XLogP0.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-acetyloxy-4-methylsulfanylbutanoate (CID 86132149) is methyl 2-acetyloxy-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-acetyloxy-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-acetyloxy-4-methylsulfanylbutanoate is COC(=O)C(CCSC)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-4-methylsulfanylbutanoate?
The InChIKey is PNBWKPSDRNTGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-6(9)12-7(4-5-13-3)8(10)11-2/h7H,4-5H2,1-3H3.
What are the key properties of methyl 2-acetyloxy-4-methylsulfanylbutanoate?
methyl 2-acetyloxy-4-methylsulfanylbutanoate has a molecular weight of 206.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 86132149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).