methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate

C10H16O3S — CID 18755537

IUPACmethyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate
SMILESCOC(=O)C(C)(SC)C1CC1C(C)=O
InChIInChI=1S/C10H16O3S/c1-6(11)7-5-8(7)10(2,14-4)9(12)13-3/h7-8H,5H2,1-4H3
InChIKeyUYAWUVFBDYCAAI-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.51
Rot. Bonds4

About methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate

methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate (PubChem CID 18755537) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate
PubChem CID18755537
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Namemethyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate
SMILESCOC(=O)C(C)(SC)C1CC1C(C)=O
InChIInChI=1S/C10H16O3S/c1-6(11)7-5-8(7)10(2,14-4)9(12)13-3/h7-8H,5H2,1-4H3
InChIKeyUYAWUVFBDYCAAI-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate?
The IUPAC name of methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate (CID 18755537) is methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate is COC(=O)C(C)(SC)C1CC1C(C)=O.
What is the InChIKey of methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate?
The InChIKey is UYAWUVFBDYCAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-6(11)7-5-8(7)10(2,14-4)9(12)13-3/h7-8H,5H2,1-4H3.
What are the key properties of methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate?
methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate has a molecular weight of 216.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetylcyclopropyl)-2-methylsulfanylpropanoate is sourced from PubChem (CID 18755537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).