methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate

C9H14O2S — CID 141231450

IUPACmethyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate
SMILESCCSCC1=C(CC(=O)OC)C1
InChIInChI=1S/C9H14O2S/c1-3-12-6-8-4-7(8)5-9(10)11-2/h3-6H2,1-2H3
InChIKeyKKDIUGZTJYATJL-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate

methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate (PubChem CID 141231450) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate
PubChem CID141231450
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Namemethyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate
SMILESCCSCC1=C(CC(=O)OC)C1
InChIInChI=1S/C9H14O2S/c1-3-12-6-8-4-7(8)5-9(10)11-2/h3-6H2,1-2H3
InChIKeyKKDIUGZTJYATJL-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate?
The IUPAC name of methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate (CID 141231450) is methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate is CCSCC1=C(CC(=O)OC)C1.
What is the InChIKey of methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate?
The InChIKey is KKDIUGZTJYATJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-3-12-6-8-4-7(8)5-9(10)11-2/h3-6H2,1-2H3.
What are the key properties of methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate?
methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate has a molecular weight of 186.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate is sourced from PubChem (CID 141231450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).