methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate

C12H20O5S — CID 23053894

IUPACmethyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate
SMILESCCC1(CCC(=O)OC)OCC(CSC(C)=O)O1
InChIInChI=1S/C12H20O5S/c1-4-12(6-5-11(14)15-3)16-7-10(17-12)8-18-9(2)13/h10H,4-8H2,1-3H3
InChIKeyKLEGKINOJKVCKY-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.74
Rot. Bonds6

About methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate

methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate (PubChem CID 23053894) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate
PubChem CID23053894
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Namemethyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate
SMILESCCC1(CCC(=O)OC)OCC(CSC(C)=O)O1
InChIInChI=1S/C12H20O5S/c1-4-12(6-5-11(14)15-3)16-7-10(17-12)8-18-9(2)13/h10H,4-8H2,1-3H3
InChIKeyKLEGKINOJKVCKY-UHFFFAOYSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate?
The IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate (CID 23053894) is methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate is CCC1(CCC(=O)OC)OCC(CSC(C)=O)O1.
What is the InChIKey of methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate?
The InChIKey is KLEGKINOJKVCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-4-12(6-5-11(14)15-3)16-7-10(17-12)8-18-9(2)13/h10H,4-8H2,1-3H3.
What are the key properties of methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate?
methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate has a molecular weight of 276.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate is sourced from PubChem (CID 23053894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).